GENERAL INFO
Title:
000111937
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88292
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 17 Cl 1 N 4 O 4 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:
-2148.28266298
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.4156
2.9373
-1.3880
9.0209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.2024
-180.5080
-194.8668
3.8370
-13.6979
6.8241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2148.28264234
Eh
Zero-point correction
0.333332
Eh
Thermal correction to Energy
0.362380
Eh
Thermal correction to Enthalpy
0.363324
Eh
Thermal correction to Gibbs Free Energy
0.268131
Eh
Sum of electronic and zero-point Energies
-2147.949311
Eh
Sum of electronic and thermal Energies
-2147.920263
Eh
Sum of electronic and thermal Enthalpies
-2147.919318
Eh
Sum of electronic and thermal Free Energies
-2148.014512
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4985
15.3119
20.0722
23.0419
27.5437
42.6918
46.6915
67.3862
72.0465
93.5000
99.8689
114.0725
115.5683
136.2415
142.8458
151.8764
168.6236
173.9314
203.7207
208.0919
215.9281
218.1752
241.1561
254.6303
270.0864
286.5672
302.5008
324.1638
351.6510
358.6417
361.1957
383.6374
396.9436
407.2975
411.7420
423.5923
424.9797
465.0271
467.9585
512.5104
514.8319
527.5446
537.3364
556.4200
568.4241
587.7155
604.2316
620.7783
632.6826
646.1327
703.2986
731.8873
740.7506
754.1361
762.4613
810.8421
811.1828
825.7361
829.1542
831.2683
844.7291
848.4995
851.1464
881.8005
892.5461
898.1485
906.7739
945.3279
963.9006
968.1549
973.6501
980.6850
990.1719
990.7386
998.7420
1002.5034
1023.7131
1029.6230
1045.7574
1057.9767
1101.4776
1107.8760
1117.1989
1119.4615
1132.8726
1133.7999
1149.4679
1162.1967
1182.2740
1215.0115
1226.3442
1240.7337
1261.0624
1264.7222
1287.1025
1292.5933
1313.3887
1341.3186
1357.2930
1363.9526
1375.8085
1387.4219
1402.6908
1404.7574
1433.8057
1437.2520
1443.0142
1460.9944
1468.6899
1474.3867
1481.8364
1491.1708
1545.3457
1549.9211
1561.8915
1591.7681
1602.6374
1611.7610
2967.7419
3000.4365
3029.6624
3097.7656
3110.3719
3153.0592
3153.2177
3154.6803
3155.9372
3156.2187
3165.0067
3172.5448
3176.5671
3178.9501
3179.3341
3183.1649
3481.2681
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.3366
3.1210
1.4632
9.0211
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.3473
-181.2853
-194.9623
-2.1538
-11.8022
-7.3170
Report data
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