GENERAL INFO
Title:
000112706
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87939
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 15 Cl 1 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1682.49725452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0103
-0.0642
-1.3658
1.3673
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-42.5121
-121.6567
-143.3025
2.7815
3.9436
-0.8880
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1682.49729228
Eh
Zero-point correction
0.290703
Eh
Thermal correction to Energy
0.309613
Eh
Thermal correction to Enthalpy
0.310557
Eh
Thermal correction to Gibbs Free Energy
0.242450
Eh
Sum of electronic and zero-point Energies
-1682.206589
Eh
Sum of electronic and thermal Energies
-1682.187679
Eh
Sum of electronic and thermal Enthalpies
-1682.186735
Eh
Sum of electronic and thermal Free Energies
-1682.254842
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7584
35.1677
41.3702
61.7582
93.2438
110.6828
115.3869
155.5105
181.0483
207.9808
222.6151
240.9153
269.7383
300.8544
331.6264
334.3633
347.9850
352.3849
375.9119
396.0363
423.3481
437.4323
473.0270
495.0052
507.3598
512.9611
538.6533
560.4054
571.3138
576.1288
608.6190
618.3343
632.5968
637.7217
681.7600
683.5853
686.7456
762.8863
775.4755
783.8204
791.4654
812.4012
827.1093
845.6784
848.9197
878.1925
890.0355
914.1934
943.5322
966.9958
976.7581
985.1601
988.0540
989.1285
1010.7457
1014.0742
1027.4787
1033.9953
1055.1202
1096.9909
1120.8875
1136.1820
1157.3681
1165.8912
1176.8611
1185.2816
1195.1027
1203.0869
1238.4051
1249.1912
1262.3236
1289.0086
1310.6446
1325.9121
1363.8164
1385.1107
1399.0165
1412.5020
1416.6293
1434.8026
1439.3930
1443.5843
1468.0442
1478.2914
1481.1841
1492.6568
1520.4242
1569.1055
1570.2680
1583.8866
1585.0557
1604.4036
1624.8239
3023.7047
3124.0362
3130.4577
3138.9063
3140.4355
3144.7377
3151.2096
3154.3419
3156.4195
3161.0002
3170.7820
3177.3997
3180.0342
3182.8777
3211.9448
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5029
0.3720
1.8873
1.9882
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-42.4062
-121.6743
-142.9551
0.8950
4.1385
-0.2359
Report data
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