GENERAL INFO
Title:
000118584
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90367
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 17 Cl 2 N 5 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:
-2512.84934946
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.5583
3.9978
0.8744
7.7303
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-233.6101
-204.9339
-193.1356
-13.7939
8.5395
-3.4336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2512.84939995
Eh
Zero-point correction
0.335878
Eh
Thermal correction to Energy
0.364301
Eh
Thermal correction to Enthalpy
0.365245
Eh
Thermal correction to Gibbs Free Energy
0.269969
Eh
Sum of electronic and zero-point Energies
-2512.513522
Eh
Sum of electronic and thermal Energies
-2512.485099
Eh
Sum of electronic and thermal Enthalpies
-2512.484155
Eh
Sum of electronic and thermal Free Energies
-2512.579431
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.1061
7.6137
14.5323
20.2160
23.0771
28.5036
37.9442
45.8325
49.6814
68.0843
79.2350
89.0731
94.4463
104.5149
126.7182
135.1531
161.5135
168.3259
179.1408
188.3911
223.0146
236.6069
241.3471
273.3943
282.6800
301.9254
316.7437
330.1969
352.3329
364.1231
371.1871
391.5773
406.3002
412.9117
436.6032
440.6402
444.4345
469.7596
470.6670
494.4870
516.9918
528.9877
558.4681
568.4015
579.1993
595.3231
616.6310
623.2820
630.0119
633.8508
645.3875
688.3014
718.2865
732.6778
743.8590
752.4641
768.1147
777.1736
808.1257
834.8449
856.0071
858.4534
874.0952
883.3608
916.9362
925.1373
943.3499
966.9541
971.3081
985.9120
986.7145
994.7267
1001.2597
1021.0665
1022.8557
1043.4284
1045.7345
1061.9702
1097.7776
1101.6133
1127.1907
1167.8126
1174.2347
1191.1476
1216.2940
1219.8082
1233.6882
1241.7428
1265.2703
1271.4367
1280.0338
1290.0315
1300.6569
1312.0247
1349.2857
1350.0276
1355.8733
1364.9290
1370.0599
1376.5002
1386.6467
1393.5876
1414.3807
1437.8350
1445.5592
1451.3406
1452.9752
1454.4255
1460.1053
1482.0886
1500.4668
1514.9470
1527.1546
1545.4734
1587.5664
1620.7979
1651.4038
2199.4630
3004.1124
3007.1279
3010.7636
3027.6200
3032.7905
3058.6992
3070.7013
3100.0094
3100.2540
3118.8441
3141.3447
3152.4136
3152.8895
3171.6000
3175.4740
3176.1660
3186.3302
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6361
-3.9427
-0.4030
7.7295
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.7719
-206.6709
-192.5977
15.7581
-10.3111
-1.7394
Report data
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