GENERAL INFO
Title:
propyrisulfuron_CONF17_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227297
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H18ClN7O5S
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.77498140
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4063
7.8155
-5.9453
15.0510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0245
-177.4098
-184.8213
24.0517
0.9438
-2.3886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.77498140
Eh
Zero-point correction
0.356227
Eh
Thermal correction to Energy
0.384313
Eh
Thermal correction to Enthalpy
0.385258
Eh
Thermal correction to Gibbs Free Energy
0.296467
Eh
Sum of electronic and zero-point Energies
-2238.418755
Eh
Sum of electronic and thermal Energies
-2238.390668
Eh
Sum of electronic and thermal Enthalpies
-2238.389724
Eh
Sum of electronic and thermal Free Energies
-2238.478515
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6379
28.0319
41.1268
48.4648
54.1993
63.0247
71.6043
94.6986
98.7959
108.7211
113.2845
123.4110
130.2807
155.7765
159.7752
173.1380
186.4713
191.6790
209.8474
214.4661
227.7353
233.9667
250.5324
256.3280
262.5018
268.0946
272.4245
293.6880
315.8170
333.3263
348.6020
360.7619
378.4648
390.5821
408.4800
426.3280
430.6488
443.0724
489.5895
518.8105
566.4602
576.4730
592.7513
614.2461
629.4954
631.2037
655.6596
672.7517
676.4379
693.0449
699.5002
705.8143
722.9698
751.9199
758.8481
766.4896
778.3177
789.9198
811.9816
830.6909
844.3933
859.3738
876.7199
892.4627
910.7959
925.4021
989.7790
999.9313
1002.7884
1010.3396
1019.2678
1043.5806
1045.4346
1076.7905
1101.0884
1108.2089
1117.1347
1119.7476
1156.6733
1169.9957
1175.0147
1184.4951
1212.8680
1216.2550
1218.7967
1251.7168
1254.1725
1271.8926
1287.5854
1307.0189
1317.2637
1328.1062
1328.9916
1332.7796
1372.8187
1375.9845
1385.4908
1387.9543
1402.8606
1407.8041
1438.7828
1454.8396
1473.3245
1479.0081
1480.0212
1481.2953
1482.5701
1484.0506
1485.7338
1487.9667
1495.4962
1497.6131
1501.8770
1515.6752
1529.2433
1577.6986
1589.0002
1626.7221
1650.3881
1714.8516
3016.7805
3021.9576
3048.1158
3048.7306
3054.2898
3056.6337
3080.5589
3085.7990
3107.9186
3128.1800
3138.9727
3155.7556
3162.1103
3173.0874
3202.6548
3217.8695
3232.7386
3580.2209
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4063
7.8155
-5.9453
15.0510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0245
-177.4098
-184.8213
24.0517
0.9438
-2.3886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.77498140
Eh
Energy
Value
Units
HF
-2238.7749814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4063
7.8155
-5.9453
15.0510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0245
-177.4098
-184.8213
24.0517
0.9438
-2.3886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.77498140
Eh
Energy
Value
Units
HF
-2238.7749814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4063
7.8155
-5.9453
15.0510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0245
-177.4098
-184.8213
24.0517
0.9438
-2.3886
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.93242207
Eh
Energy
Value
Units
HF
-2238.9324221
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4559
7.7672
-5.7197
14.9760
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.0632
-176.4615
-183.7829
23.4612
0.8421
-2.4115
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