GENERAL INFO
Title:
000238599
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/145375
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H10O4S
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:
-1199.11115857
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6428
1.5704
6.5374
6.7541
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.3686
-110.2388
-121.4550
9.2593
4.6072
-6.8912
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1199.11106890
Eh
Zero-point correction
0.198543
Eh
Thermal correction to Energy
0.214740
Eh
Thermal correction to Enthalpy
0.215684
Eh
Thermal correction to Gibbs Free Energy
0.152583
Eh
Sum of electronic and zero-point Energies
-1198.912526
Eh
Sum of electronic and thermal Energies
-1198.896329
Eh
Sum of electronic and thermal Enthalpies
-1198.895385
Eh
Sum of electronic and thermal Free Energies
-1198.958485
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4416
35.0071
38.3981
63.4192
96.5103
140.9212
150.6103
168.0884
200.2623
209.6804
235.4813
244.5369
281.5056
355.1961
383.9535
396.6950
405.0468
418.7632
433.1439
494.2071
510.1786
515.7990
591.7432
602.3777
606.8108
649.4978
660.4184
685.0778
692.9711
729.3542
764.5469
768.6892
793.7579
828.3912
854.3784
925.1468
936.3645
949.8096
962.4478
977.5919
982.8454
984.3520
1005.7800
1008.6702
1009.6522
1022.1680
1047.6559
1064.9924
1077.2379
1086.3234
1150.1390
1173.3856
1175.0942
1177.8203
1273.1667
1301.7764
1322.5980
1383.1971
1388.7876
1422.3912
1436.0870
1452.8559
1459.9050
1571.1669
1577.0662
1605.1122
1611.1403
1646.7605
3136.9124
3146.1384
3147.1647
3154.0499
3157.1156
3162.9016
3163.5934
3174.0881
3183.5165
3532.4443
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8587
2.0562
-6.3764
6.7545
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1642
-110.4961
-119.0656
-10.3691
4.6002
6.7471
Report data
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