GENERAL INFO
Title:
000054050
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34995
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 N 1 O 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-838.798539494
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7566
-1.0984
4.3249
5.2450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.5126
-64.4565
-76.2394
0.3493
10.1375
4.5003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-838.798552779
Eh
Zero-point correction
0.175196
Eh
Thermal correction to Energy
0.186866
Eh
Thermal correction to Enthalpy
0.187810
Eh
Thermal correction to Gibbs Free Energy
0.134636
Eh
Sum of electronic and zero-point Energies
-838.623357
Eh
Sum of electronic and thermal Energies
-838.611687
Eh
Sum of electronic and thermal Enthalpies
-838.610743
Eh
Sum of electronic and thermal Free Energies
-838.663917
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7379
41.6365
51.3994
56.9938
118.0181
161.0161
219.8351
268.1288
310.9550
327.2787
367.6987
452.7626
495.3265
554.3064
635.6708
663.1284
671.8276
752.4771
808.0911
830.2308
847.5058
882.3569
896.2780
936.7960
960.4506
965.0577
974.7136
989.2527
1057.4062
1062.5157
1073.5072
1100.9949
1124.8010
1200.5216
1217.0409
1229.8031
1245.5053
1294.5117
1310.1489
1319.1753
1334.5517
1384.5354
1404.5467
1444.3838
1460.7705
1463.8307
1467.3141
1559.6029
1587.8936
2943.4892
2990.0400
3010.9270
3055.6586
3082.3537
3088.7921
3128.8002
3129.8931
3150.9174
3157.1415
3560.8279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7393
-0.7418
4.4111
5.2452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.6353
-63.8117
-76.6744
1.3906
8.4428
3.5279
Report data
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