GENERAL INFO
Title:
P3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/26106
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C16H15NO2S
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1222.04855705
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4524
-6.6275
-4.0236
7.7665
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9484
-142.6620
-101.0148
8.2317
-5.7742
0.7587
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1222.04855705
Eh
Zero-point correction
0.274639
Eh
Thermal correction to Energy
0.292563
Eh
Thermal correction to Enthalpy
0.293507
Eh
Thermal correction to Gibbs Free Energy
0.226672
Eh
Sum of electronic and zero-point Energies
-1221.773919
Eh
Sum of electronic and thermal Energies
-1221.755994
Eh
Sum of electronic and thermal Enthalpies
-1221.755050
Eh
Sum of electronic and thermal Free Energies
-1221.821885
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2981
32.1629
40.6261
51.3542
57.4123
72.6390
115.1112
140.8445
166.2068
200.5552
217.0742
256.8076
279.5474
309.4890
323.7271
349.7401
370.9731
404.3236
412.7081
417.3831
438.3818
445.2017
489.0573
525.9171
532.0174
566.3892
584.2344
631.3068
644.8417
654.2698
695.5886
708.4674
714.4275
750.7264
769.7100
801.2926
818.8413
834.5094
852.8978
863.9523
888.0515
929.1506
968.4332
978.0178
992.7821
997.9734
1005.6177
1015.2153
1027.6548
1031.5031
1036.2973
1054.5885
1073.2554
1076.3110
1087.8037
1095.2043
1110.3715
1135.2314
1141.7402
1156.5013
1192.3445
1222.6614
1225.6203
1227.0315
1240.0244
1292.7649
1330.4919
1345.0340
1355.4711
1369.8137
1388.1687
1435.7618
1443.8142
1452.2935
1496.8245
1499.4777
1502.8937
1540.5100
1548.3618
1626.4625
1637.8593
1650.5850
1659.1808
1807.8095
3044.8505
3104.9048
3132.9610
3133.3729
3168.4035
3188.7893
3196.3970
3200.3222
3203.1067
3204.6071
3211.3702
3216.9591
3219.8713
3228.4595
3240.0275
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4524
-6.6275
-4.0236
7.7665
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9484
-142.6620
-101.0149
8.2317
-5.7742
0.7587
Report data
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