GENERAL INFO
Title:
000113070
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87757
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 13 N 1 O 3 S 2
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:
-1616.61258018
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0894
-1.8561
-2.1325
3.0297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.6046
-148.0930
-125.6937
9.9240
-0.1405
-4.4601
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1616.61252873
Eh
Zero-point correction
0.237846
Eh
Thermal correction to Energy
0.258478
Eh
Thermal correction to Enthalpy
0.259423
Eh
Thermal correction to Gibbs Free Energy
0.183427
Eh
Sum of electronic and zero-point Energies
-1616.374682
Eh
Sum of electronic and thermal Energies
-1616.354050
Eh
Sum of electronic and thermal Enthalpies
-1616.353106
Eh
Sum of electronic and thermal Free Energies
-1616.429102
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9447
16.5585
27.2428
37.1984
49.8070
60.8025
66.8210
97.3362
102.3817
113.7317
136.7672
154.0039
178.4947
214.4523
228.5111
237.5697
262.9201
282.1722
310.7674
332.2524
388.4038
401.8164
417.1270
422.8016
471.6181
486.6952
523.8591
527.8342
566.0350
593.3685
600.4886
615.9133
626.5745
644.2391
670.6239
701.2483
745.6454
752.8254
833.2914
855.0406
858.9119
867.2376
915.8628
933.3618
960.2176
980.1634
986.3413
989.8341
1001.7358
1013.0583
1021.9630
1027.9504
1043.0638
1045.3934
1052.2083
1089.8171
1174.8648
1189.5567
1192.5444
1228.5211
1250.7227
1314.3900
1320.8523
1349.6085
1372.3476
1384.1614
1387.3457
1404.2730
1439.1833
1441.5371
1449.4465
1454.1661
1456.7125
1468.7197
1481.9946
1487.8540
1573.4088
1595.5334
1617.3197
1648.3358
2983.4140
2999.1808
3007.1524
3067.6672
3077.9579
3079.9701
3119.5435
3120.1415
3125.8317
3128.2166
3141.0705
3151.4657
3166.1309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7330
-2.0865
-2.0710
3.0298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5207
-143.9739
-124.9325
14.0364
0.3591
-2.0602
Report data
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