Publication: CCCBDB__m16b18__thietane Print

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Publication

Unique name bwang
Title CCCBDB__m16b18__thietane
Visits 0
Create date 2017-08-31 20:53
Category Computational chemistry
State Preliminary
Visibility Public
Abstract description
Abstract Image
Url address https://www.chemsem.com/pub/bwang-20170831205311/

User

Username bwang
Full name Bing Wang
Url address http://chemsem.com/usr/bwang
Degree Doctor
Organization Chemical Semantics
Email bwang2453@gmail.com
Phone 3522222246
Mobile phone 3522222246

Most Recent Publications

Title Visits Create date
bwang-VirtualBox__Programs-chemPub__GMS-H2CO-9 0 2017-10-11 15:30
CCCBDB__m16b18__urea 0 2017-08-31 20:53
CCCBDB__m16b18__trimeam 0 2017-08-31 20:53
CCCBDB__m16b18__thiirane 0 2017-08-31 20:53
CCCBDB__m16b18__thietane 0 2017-08-31 20:53
CCCBDB__m16b18__sso 0 2017-08-31 20:53
CCCBDB__m16b18__socl2 0 2017-08-31 20:53
CCCBDB__m16b18__so2f2 0 2017-08-31 20:53
CCCBDB__m16b18__so2 0 2017-08-31 20:52
CCCBDB__m16b18__so 0 2017-08-31 20:52
CCCBDB__m16b18__sis 0 2017-08-31 20:52
CCCBDB__m16b18__sio 0 2017-08-31 20:52
CCCBDB__m16b18__sihcl3 0 2017-08-31 20:52
CCCBDB__m16b18__sih3f 0 2017-08-31 20:52
CCCBDB__m16b18__sih3cl 0 2017-08-31 20:52
Total records: 41125
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System formula C 3 H 6 S
Molecule atom masses
Symbol Atomic mass Atoms Mass percent
C 36.03 g/mol 3 48%
H 6.048 g/mol 6 8%
S 32.97 g/mol 1 44%
Total 75.048 g/mol 10 100%
Molecular system charge 0
Molecular system temperature 0
Molecular system multiplicity 1
Vibrational analysis
Vibrational count 24
Frequency [cm -1]
144.6036
532.2787
693.9759
711.0818
823.2756
855.1231
952.4875
983.8763
997.3851
1033.516
1190.386
1203.039
1250.346
1255.632
1308.81
1475.096
1476.547
1500.813
3053.41
3066.501
3067.497
3101.695
3127.155
3132.417
Intensity
1.4124
2.9484
1.9929
2.3175
0.0027
3.0863
0.5253
1.9432
0.1363
0.0828
6.2279
0.765
0.8548
7.0125
3.1165
0.2133
4.3377
0.5925
34.7985
58.7325
23.0691
8.3292
8.3801
24.9591
Electronic spectrum
Transition count 0
Transition energy [nm]
---
Oscillator strength
 
 
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Molecular System Energies

Energy Type Value Units
NuclearRepulsionEnergy  4477.404 ElectronVolt
TotalPotentialEnergy -14043.35 ElectronVolt

Molecular System Properties

Name Value Units
Dipole Moment Average 1.998312Debye
Dipole Moment X-0.6101Debye
Dipole Moment Y-1.9029Debye
Dipole Moment Z 0Debye

Molecules

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    Gaussian

Data Files

Filename Extension Type Size Create date
bwang .zip .csv files ? 2017-08-31 20:53 Download
bwang .jsonld Regenerate text/json ? 2017-08-31 20:53 Download
bwang .ttl text/turtle ? 2017-08-31 20:53 Download
bwang .json application/json ? 2017-08-31 20:53 Download
bwang_0 .molden .molden file ? 2017-08-31 20:53 Download
Originally Uploaded File:
CSX --- --- 14.4 KB 2017-08-31 20:53 Download
Abstract Image File:
CSX .svg image/svg+xml 2.4 KB 2017-08-31 20:53 Download

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