GENERAL INFO
Title:
000066454
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39427
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 N 2 O 2 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:
-1121.31515925
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8161
8.4533
1.8771
8.6976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6952
-110.3899
-100.8401
7.1878
4.6995
-10.2463
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1121.31510278
Eh
Zero-point correction
0.216795
Eh
Thermal correction to Energy
0.233032
Eh
Thermal correction to Enthalpy
0.233977
Eh
Thermal correction to Gibbs Free Energy
0.171242
Eh
Sum of electronic and zero-point Energies
-1121.098308
Eh
Sum of electronic and thermal Energies
-1121.082070
Eh
Sum of electronic and thermal Enthalpies
-1121.081126
Eh
Sum of electronic and thermal Free Energies
-1121.143860
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6511
25.0951
38.9635
89.8260
98.6839
131.1685
173.7810
189.9651
213.3533
218.6808
236.1587
275.8649
313.9286
373.8415
383.1413
401.8499
411.4409
413.1414
420.2939
434.9853
459.6550
503.7173
521.8048
555.8896
577.6217
611.8080
652.4071
682.3441
690.8695
759.6150
783.1170
784.6630
816.3416
820.4162
840.0459
850.9155
871.3756
881.6217
911.8809
957.2639
966.5249
971.1305
971.9661
983.9417
992.1475
1019.4705
1021.6910
1061.0755
1078.6752
1100.0660
1171.2242
1175.2038
1182.4964
1228.2247
1239.3614
1280.1426
1323.9057
1333.2502
1387.4225
1391.1851
1446.9050
1453.2473
1472.6995
1488.8555
1564.8248
1580.7039
1600.0092
1628.2736
1646.7635
3119.1563
3128.2766
3132.2423
3145.0665
3148.5046
3152.7606
3162.8650
3175.2665
3180.8762
3390.9127
3565.8490
3705.4677
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4078
-8.3702
-1.8996
8.6978
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.7577
-108.8787
-100.8478
-6.1985
-4.0183
-9.9699
Report data
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