GENERAL INFO
Title:
000113602
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87520
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 14 N 2 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:
-1256.21637279
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0633
-1.5276
-0.0213
1.8614
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5494
-86.7844
-93.1267
-3.4128
-2.1520
-1.1171
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1256.21637524
Eh
Zero-point correction
0.212919
Eh
Thermal correction to Energy
0.227848
Eh
Thermal correction to Enthalpy
0.228793
Eh
Thermal correction to Gibbs Free Energy
0.171662
Eh
Sum of electronic and zero-point Energies
-1256.003457
Eh
Sum of electronic and thermal Energies
-1255.988527
Eh
Sum of electronic and thermal Enthalpies
-1255.987583
Eh
Sum of electronic and thermal Free Energies
-1256.044713
Eh
IR spectrum
Selected frequency:
.... select ....
Base
59.9054
67.5431
87.3527
98.7921
149.7751
170.6396
192.7665
227.3467
241.9218
253.9753
285.4611
307.2278
319.5080
338.5955
356.4796
370.7415
411.4544
441.0817
449.1163
483.9188
503.2071
547.5107
570.0523
571.1088
583.9823
601.8121
625.7612
670.6881
710.3521
761.4574
778.5667
784.4830
851.5914
885.0048
921.1583
957.8053
959.0300
1012.3921
1042.2639
1102.0382
1134.2370
1146.2343
1157.6319
1201.4525
1245.3336
1247.7756
1274.6199
1286.9837
1357.5348
1392.7019
1402.7029
1441.5221
1458.3915
1473.1331
1474.9883
1490.3093
1493.4452
1587.1751
1619.9845
1646.6609
1647.7238
2446.4112
2449.6882
2945.8416
3010.4357
3020.2644
3026.8592
3078.2022
3099.9435
3103.1036
3107.6035
3455.2853
3478.0153
3651.7130
3652.7143
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0881
1.5061
-0.1159
1.8616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5325
-85.8012
-92.9709
-4.1758
1.6571
0.7749
Report data
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