GENERAL INFO
Title:
000161594
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/101607
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 20 N 2 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:
-1695.07013218
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0278
6.0265
-1.3256
7.3688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.6023
-187.5184
-170.3949
-11.3420
15.1580
9.7231
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1695.07013457
Eh
Zero-point correction
0.377331
Eh
Thermal correction to Energy
0.404565
Eh
Thermal correction to Enthalpy
0.405509
Eh
Thermal correction to Gibbs Free Energy
0.314898
Eh
Sum of electronic and zero-point Energies
-1694.692804
Eh
Sum of electronic and thermal Energies
-1694.665570
Eh
Sum of electronic and thermal Enthalpies
-1694.664625
Eh
Sum of electronic and thermal Free Energies
-1694.755237
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.1981
11.8256
22.7419
33.5184
43.6568
49.7570
53.4399
58.9739
67.6101
73.8864
86.8094
114.0907
120.6541
158.5069
168.4686
169.5138
207.3138
229.4720
233.5279
242.7547
274.4037
276.7395
303.1404
327.9602
349.7842
359.0838
364.5401
380.8164
390.4487
403.3494
406.1729
410.5436
423.6339
434.2124
461.4511
485.6760
503.5514
515.6827
558.2787
575.6854
591.6378
598.5613
606.4115
613.6686
630.8145
645.3895
655.8130
686.4761
696.7512
701.0402
711.1292
755.1662
757.3413
777.3139
781.1149
798.2355
800.8453
803.3062
828.0573
837.1318
856.2465
857.7439
863.7779
910.8051
922.7639
929.9877
932.2222
954.8023
970.8093
979.2735
985.1635
987.2763
993.0822
993.4742
1002.1136
1006.8284
1009.6937
1013.4297
1027.4354
1045.1167
1072.8120
1073.5552
1087.0462
1101.4528
1120.1918
1130.0398
1145.0980
1162.6825
1169.8212
1174.9747
1175.1245
1180.0931
1184.8716
1190.8325
1216.0355
1223.2344
1246.4337
1249.1787
1289.4152
1298.8654
1300.1194
1307.4358
1316.5887
1335.1447
1348.4570
1382.6465
1384.1189
1394.4098
1414.9421
1431.2401
1433.7370
1446.4880
1453.3468
1460.3541
1481.3523
1499.4196
1581.9518
1592.3834
1595.7375
1599.9716
1606.6763
1624.5319
1633.1378
1664.0428
2997.9319
3010.8954
3028.7650
3073.1562
3115.4523
3122.7447
3125.6478
3125.7679
3134.2995
3136.0311
3145.4185
3150.4256
3159.6287
3162.1451
3166.0593
3174.0347
3179.9271
3188.7696
3191.1430
3583.7172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1052
4.8444
2.1850
7.3692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.2507
-180.8280
-173.4807
9.4658
17.8217
-7.7461
Report data
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