GENERAL INFO
Title:
000058631
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38213
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 20 Cl 2 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:
-2047.16604020
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8536
-3.3928
-0.6945
3.9280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5187
-143.1378
-141.3091
11.7061
4.2178
6.8517
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2047.16599727
Eh
Zero-point correction
0.316798
Eh
Thermal correction to Energy
0.339856
Eh
Thermal correction to Enthalpy
0.340800
Eh
Thermal correction to Gibbs Free Energy
0.259139
Eh
Sum of electronic and zero-point Energies
-2046.849199
Eh
Sum of electronic and thermal Energies
-2046.826142
Eh
Sum of electronic and thermal Enthalpies
-2046.825198
Eh
Sum of electronic and thermal Free Energies
-2046.906858
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.8283
14.2805
24.8903
41.9303
48.1922
57.3182
68.3273
73.6383
80.6555
89.4834
115.8118
133.3415
153.9347
186.2741
194.3744
197.5853
210.7433
233.0957
266.9647
268.6389
296.5702
298.4450
321.8056
353.1190
382.6186
388.0757
404.5236
442.3646
474.6690
478.5726
510.3817
517.4138
521.3612
577.6276
639.3176
661.9404
667.2854
706.1257
729.1820
743.8837
744.5340
771.8488
772.9415
794.0175
798.6172
860.0947
889.6613
892.5816
910.3878
933.9476
966.2277
985.2286
997.2993
1050.0151
1056.8007
1068.6547
1075.6626
1077.4485
1084.7949
1097.0092
1137.0658
1152.5581
1156.5157
1191.4026
1199.9739
1207.3080
1229.9981
1236.2951
1246.2826
1271.1399
1280.6401
1290.0495
1301.8704
1356.8429
1358.1305
1363.6965
1373.9378
1388.1925
1388.8673
1411.7955
1417.0463
1444.2604
1449.8010
1460.9763
1464.0627
1469.7033
1477.5595
1478.8138
1482.6974
1485.8865
1490.6727
1563.1507
1590.6886
1633.4110
2855.4606
2863.0698
2893.5920
2983.8652
2984.2328
3018.7680
3027.0859
3036.2204
3038.0206
3045.7293
3075.4060
3077.1563
3092.7763
3094.6428
3107.6331
3112.0721
3154.2687
3174.2228
3185.3260
3378.0578
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3796
-2.1586
-2.9776
3.9280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.3829
-135.5342
-150.9991
-9.9536
-6.2449
2.2262
Report data
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