GENERAL INFO
Title:
000059559
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37642
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 N 2 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:
-970.208878488
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5726
0.0630
0.0810
3.5741
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5630
-77.8292
-94.1518
7.7581
0.8201
0.7149
JOB
|
Energies
Energy
Value
Units
SCF Done:
-970.208820625
Eh
Zero-point correction
0.204061
Eh
Thermal correction to Energy
0.217720
Eh
Thermal correction to Enthalpy
0.218665
Eh
Thermal correction to Gibbs Free Energy
0.161676
Eh
Sum of electronic and zero-point Energies
-970.004759
Eh
Sum of electronic and thermal Energies
-969.991100
Eh
Sum of electronic and thermal Enthalpies
-969.990156
Eh
Sum of electronic and thermal Free Energies
-970.047145
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.4743
42.6150
60.5076
66.5916
76.3827
163.0700
175.5463
198.3342
227.9252
272.4260
277.9360
320.1934
346.4793
411.2936
442.1254
548.1041
575.4481
598.0855
639.4179
659.2171
677.9221
689.0979
711.8183
752.4051
777.1518
818.7980
867.4042
867.6981
884.5188
921.0605
922.6642
959.8630
961.6437
965.8183
977.2918
987.6632
996.8689
1083.1914
1085.1513
1101.3171
1159.3280
1181.8489
1188.2816
1199.7495
1260.0452
1299.0809
1302.5218
1317.4342
1349.7864
1386.1360
1433.7670
1451.2555
1457.8117
1471.4943
1477.7501
1490.8151
1523.7009
1595.9256
1606.9231
1671.0846
3001.9532
3010.4190
3031.7011
3049.1818
3102.6482
3120.1651
3129.1669
3135.2102
3138.6459
3160.0449
3161.9187
3561.2124
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5695
-0.1822
0.0203
3.5742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9212
-76.8083
-94.1591
6.7373
0.0900
-0.0581
Report data
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