GENERAL INFO
Title:
000065714
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38384
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 24 Cl 1 N 3 O 1 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:
-2346.71318190
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5277
-0.5779
1.8301
2.4530
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-236.6382
-189.5957
-189.8633
-4.6804
19.3346
5.4326
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2346.71293216
Eh
Zero-point correction
0.418484
Eh
Thermal correction to Energy
0.444120
Eh
Thermal correction to Enthalpy
0.445064
Eh
Thermal correction to Gibbs Free Energy
0.360250
Eh
Sum of electronic and zero-point Energies
-2346.294448
Eh
Sum of electronic and thermal Energies
-2346.268812
Eh
Sum of electronic and thermal Enthalpies
-2346.267868
Eh
Sum of electronic and thermal Free Energies
-2346.352682
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.6399
10.0207
17.0050
31.2917
37.9021
40.7260
58.6434
74.4892
89.8847
93.4836
121.6350
145.5253
160.1724
189.8600
205.6143
214.5112
232.3375
244.1081
260.7705
269.9062
291.4704
304.7501
323.2796
337.7888
353.2021
359.9680
380.0948
396.6906
412.5089
427.0463
427.8217
439.8111
442.1984
457.5408
465.5228
472.8321
483.4205
503.7951
516.3912
532.7303
555.9102
563.4541
569.4641
587.2215
620.3490
630.4422
665.6726
679.1713
680.7567
710.5385
721.2112
725.9802
737.1707
754.4109
766.1736
800.2766
800.9543
809.5631
850.2287
852.5136
857.4860
867.3609
898.3305
904.5523
908.4823
929.5069
931.8910
932.6380
970.6068
974.0266
987.1172
1001.0362
1013.2780
1017.8141
1028.8403
1037.1264
1043.0790
1046.3292
1080.4036
1085.2532
1099.0902
1118.8301
1121.9309
1123.8778
1124.7380
1140.7624
1152.0266
1161.3546
1174.4599
1182.3395
1213.4783
1222.5292
1228.4187
1242.3956
1247.6791
1263.0803
1268.0665
1281.1203
1288.0384
1295.6677
1310.2411
1314.3391
1317.1784
1333.7924
1337.2223
1348.5180
1360.7581
1366.3768
1372.7694
1378.2783
1380.2063
1391.1431
1405.0537
1429.2667
1433.5392
1440.2966
1447.4237
1453.4807
1460.5205
1465.6838
1472.2144
1476.6392
1480.1373
1486.6168
1556.4171
1578.4079
1580.4750
1608.8349
1639.0370
2803.9515
2813.9745
2882.6885
2958.3678
2994.4057
3008.4832
3012.2658
3031.9567
3036.2469
3042.5852
3044.3811
3051.9703
3077.3211
3081.8006
3088.4948
3114.1131
3134.0460
3143.0534
3150.4240
3157.9938
3171.7963
3175.9691
3183.3688
3535.4893
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4945
0.5176
-1.8739
2.4521
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-235.9773
-189.2146
-190.7161
6.1549
-19.2118
6.5634
Report data
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