GENERAL INFO
Title:
P2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/26102
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:
-1222.03394520
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2049
-4.2788
-1.8475
6.2771
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.3656
-138.5686
-118.9116
20.2443
-1.5017
-9.0056
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1222.03394520
Eh
Zero-point correction
0.274135
Eh
Thermal correction to Energy
0.292256
Eh
Thermal correction to Enthalpy
0.293201
Eh
Thermal correction to Gibbs Free Energy
0.225664
Eh
Sum of electronic and zero-point Energies
-1221.759810
Eh
Sum of electronic and thermal Energies
-1221.741689
Eh
Sum of electronic and thermal Enthalpies
-1221.740745
Eh
Sum of electronic and thermal Free Energies
-1221.808281
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3370
28.0318
38.7833
49.4540
64.6526
86.1891
111.0543
137.6248
159.4207
171.9376
194.4097
231.0607
273.2650
302.6380
318.4237
352.7594
373.7370
387.5722
416.3261
417.3357
439.6628
457.6065
492.6550
504.0973
532.3886
575.3700
613.7536
631.1868
644.4517
648.1923
667.1891
708.7558
711.4521
719.9960
767.7797
799.2509
821.0730
829.3608
853.8709
861.0792
861.6739
880.8768
934.9987
943.3073
975.9685
978.0281
982.4874
1006.6942
1015.5366
1027.7514
1031.1515
1033.4973
1060.2638
1078.3180
1083.8437
1112.5006
1125.3228
1134.7198
1150.4127
1155.9083
1192.3413
1214.6717
1220.9969
1239.9707
1250.5221
1294.9958
1329.4262
1343.4477
1356.7267
1367.7566
1402.5738
1437.9361
1444.1398
1463.6722
1498.5849
1502.7631
1503.7210
1539.1804
1545.0628
1627.1146
1641.8307
1649.7711
1661.7543
1843.3099
3046.7465
3105.5507
3132.9265
3153.4913
3179.4653
3188.4806
3193.4866
3200.9351
3201.2439
3201.9155
3209.1390
3217.3345
3229.3712
3237.3112
3271.1243
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2049
-4.2788
-1.8475
6.2771
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.3657
-138.5687
-118.9116
20.2443
-1.5016
-9.0056
Report data
This HTML file