GENERAL INFO
Title:
azimsulfuron_CONF46_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/431559
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C13H16N10O5S
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1827.25421402
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0368
0.1003
-1.3081
10.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.4890
-191.3073
-173.3452
-5.9379
6.6699
9.9340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1827.25421402
Eh
Zero-point correction
0.330217
Eh
Thermal correction to Energy
0.357056
Eh
Thermal correction to Enthalpy
0.358000
Eh
Thermal correction to Gibbs Free Energy
0.271941
Eh
Sum of electronic and zero-point Energies
-1826.923997
Eh
Sum of electronic and thermal Energies
-1826.897158
Eh
Sum of electronic and thermal Enthalpies
-1826.896214
Eh
Sum of electronic and thermal Free Energies
-1826.982273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9459
21.4798
35.8905
52.6364
67.8261
69.1332
71.3329
87.0783
102.4073
114.9126
135.2643
141.1456
151.7965
161.4094
176.2371
185.4159
194.0128
201.6781
209.0602
216.0820
228.5772
231.9040
255.2862
258.4322
261.7163
270.2099
290.6126
326.1424
334.5405
344.2796
357.8197
366.3375
378.5210
413.2088
427.9686
462.5157
491.7597
516.3075
562.0507
571.9055
582.6921
614.6272
627.1448
649.4558
681.2423
690.3283
699.9982
701.7685
702.3303
709.3572
713.5652
744.6397
752.8569
774.2484
782.3886
785.6722
828.9122
873.9809
889.3649
918.4566
976.9643
988.5312
1010.6987
1020.1977
1027.2037
1054.4743
1063.9446
1074.3347
1082.0550
1103.7608
1114.2436
1143.9143
1146.2384
1153.7516
1165.9003
1168.5203
1171.7227
1205.7051
1206.3647
1216.2556
1242.6876
1251.4043
1270.6476
1284.4463
1303.0426
1321.7490
1326.2650
1364.4550
1371.7337
1374.3002
1387.5607
1406.2872
1435.4661
1438.5556
1454.5749
1464.4142
1467.4788
1469.3060
1471.8466
1474.0312
1476.1723
1479.7280
1480.6045
1486.1550
1487.2030
1492.6440
1499.1592
1508.4771
1518.6275
1585.6230
1622.9599
1627.7891
1681.0352
3053.4835
3053.9309
3081.3989
3083.3419
3135.0054
3135.4902
3160.7210
3162.9930
3163.5501
3169.8331
3182.7788
3186.5379
3186.8954
3235.7937
3262.1653
3586.5941
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0368
0.1003
-1.3081
10.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.4890
-191.3073
-173.3452
-5.9379
6.6699
9.9340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1827.25421402
Eh
Energy
Value
Units
HF
-1827.254214
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0368
0.1003
-1.3081
10.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.4890
-191.3073
-173.3452
-5.9379
6.6699
9.9340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1827.25421402
Eh
Energy
Value
Units
HF
-1827.254214
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0368
0.1003
-1.3081
10.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.4890
-191.3073
-173.3452
-5.9379
6.6699
9.9340
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1827.40824487
Eh
Energy
Value
Units
HF
-1827.4082449
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0970
0.1092
-1.0900
10.1563
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.6708
-189.8835
-172.3278
-6.2056
6.4265
9.7493
Report data
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