GENERAL INFO
Title:
000065798
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38358
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 18 Cl 1 N 3 O 7 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:
-2357.92548567
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.5255
-0.5244
-2.0973
6.8743
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.9896
-196.1107
-210.0212
1.2123
-2.7361
-18.3889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2357.92543504
Eh
Zero-point correction
0.361628
Eh
Thermal correction to Energy
0.393853
Eh
Thermal correction to Enthalpy
0.394797
Eh
Thermal correction to Gibbs Free Energy
0.290740
Eh
Sum of electronic and zero-point Energies
-2357.563807
Eh
Sum of electronic and thermal Energies
-2357.531582
Eh
Sum of electronic and thermal Enthalpies
-2357.530638
Eh
Sum of electronic and thermal Free Energies
-2357.634695
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.4950
16.5530
19.2480
26.5644
31.1792
37.5957
41.8238
46.6937
51.3950
59.5791
62.2752
70.8794
76.8143
78.5675
97.6445
114.2322
126.3822
132.1529
138.3700
162.9177
166.5721
176.8532
204.6285
215.1045
236.6612
242.3470
275.3612
276.7178
279.4936
288.8688
315.0105
328.9962
337.8735
368.0974
390.5468
408.4605
418.0324
428.6855
434.9516
454.7309
470.5271
490.7659
494.9750
517.5372
554.8131
557.1176
565.8090
584.0430
597.5916
602.2586
611.9086
629.7972
634.3658
640.4088
662.6651
678.8708
684.0998
706.9743
724.6456
727.9573
735.7935
744.9568
763.0031
772.3043
782.8583
791.2450
802.0081
815.3213
861.1836
874.9625
892.5664
914.7612
936.1768
943.2612
952.8805
957.1394
968.4317
991.5782
992.0852
992.7132
1023.0339
1026.0626
1040.7496
1042.6186
1050.6665
1071.4405
1085.5073
1097.6100
1124.5986
1148.8294
1149.7012
1174.7209
1175.1597
1184.8653
1191.5809
1204.0472
1223.9398
1229.6146
1246.2093
1252.2550
1257.9339
1268.7273
1283.7004
1303.8891
1325.9179
1343.3916
1359.9262
1380.4478
1385.4573
1388.6824
1398.4046
1401.9510
1426.6881
1428.2298
1446.0256
1452.6071
1454.1047
1464.4850
1470.0834
1488.6179
1490.1648
1568.3072
1588.8357
1595.4837
1605.4343
1613.6736
1645.5905
1649.1997
1733.4551
2992.9273
3007.9074
3008.3890
3011.8949
3052.2938
3074.1232
3074.7298
3082.9746
3099.5465
3124.7742
3143.4560
3144.0880
3155.9206
3156.8636
3170.9644
3182.8540
3510.5013
3513.7787
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.5098
-1.2488
1.8225
6.8745
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.1988
-190.5095
-215.4363
-2.0220
0.0687
15.4471
Report data
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