GENERAL INFO
Title:
000066234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39569
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 14 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:
-1008.34505926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7678
-1.0413
5.0265
7.0059
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.7228
-81.7292
-96.9488
2.3398
11.2963
1.9091
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1008.34506293
Eh
Zero-point correction
0.219945
Eh
Thermal correction to Energy
0.235910
Eh
Thermal correction to Enthalpy
0.236854
Eh
Thermal correction to Gibbs Free Energy
0.176537
Eh
Sum of electronic and zero-point Energies
-1008.125118
Eh
Sum of electronic and thermal Energies
-1008.109153
Eh
Sum of electronic and thermal Enthalpies
-1008.108209
Eh
Sum of electronic and thermal Free Energies
-1008.168526
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.4166
50.6083
54.8766
60.5872
112.6500
169.1525
204.0993
206.0458
211.5949
223.8330
240.2155
255.2367
263.1983
282.9172
298.8034
319.4731
382.2943
389.5677
428.1433
444.1038
455.9143
474.6081
494.7551
547.3613
575.6725
592.3196
706.1865
722.3545
741.1153
788.8370
802.7329
854.7303
867.6804
926.8888
946.1530
954.3071
983.8364
1003.5381
1010.0896
1047.2184
1077.8515
1086.9058
1111.6336
1157.6279
1166.8878
1191.7339
1202.7025
1278.6782
1316.3817
1388.5552
1397.3546
1404.0641
1416.7818
1444.3575
1451.0320
1461.2624
1465.2701
1468.8256
1471.9645
1476.8106
1489.5972
1568.2338
1614.3053
1635.7716
2919.9617
2923.6837
2981.3798
3040.6811
3043.6835
3062.1924
3087.7789
3099.1556
3105.2751
3119.4692
3137.9088
3158.2132
3350.5715
3642.2190
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8487
0.2038
5.0529
7.0060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.4268
-81.9728
-97.0994
4.1216
-10.0018
0.1930
Report data
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