GENERAL INFO
Title:
tritosulfuron_CONF3_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/430760
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C13H9F6N5O4S
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:
-2073.26479329
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6339
-0.8650
5.1456
6.9785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.0778
-175.7177
-172.1291
-7.3144
33.6748
-9.2365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26479329
Eh
Zero-point correction
0.239893
Eh
Thermal correction to Energy
0.265470
Eh
Thermal correction to Enthalpy
0.266414
Eh
Thermal correction to Gibbs Free Energy
0.181657
Eh
Sum of electronic and zero-point Energies
-2073.024901
Eh
Sum of electronic and thermal Energies
-2072.999323
Eh
Sum of electronic and thermal Enthalpies
-2072.998379
Eh
Sum of electronic and thermal Free Energies
-2073.083136
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1860
22.6913
29.7031
40.2700
49.7354
65.9657
77.5646
91.6260
98.6548
105.4447
132.4548
142.9801
155.1316
173.0093
176.0978
187.0824
192.8050
215.6888
221.9763
249.6439
263.9187
271.5794
290.1464
305.9362
322.7173
332.1879
343.4379
351.3211
365.9846
394.2482
432.6978
448.0044
467.8054
492.6163
520.0884
522.9848
526.5902
553.4492
574.7499
576.7864
590.8234
594.5804
623.6744
648.8271
669.4882
689.6548
701.7408
713.8735
734.8039
737.3384
751.6450
751.8456
765.7066
779.9730
785.1525
838.3218
863.6182
894.1554
907.1060
992.2208
997.9624
1013.0747
1027.3070
1031.6364
1039.8434
1051.2441
1065.9067
1080.1022
1082.0519
1097.8592
1112.0468
1117.7356
1153.2078
1169.7717
1171.7386
1193.8844
1201.2145
1222.6779
1245.0009
1252.9398
1272.0599
1283.7594
1317.3972
1333.3256
1369.5516
1398.9358
1450.5261
1466.4674
1470.0982
1475.9695
1483.4886
1505.5824
1507.9787
1538.4882
1588.8759
1609.1415
1613.5860
1627.8509
1702.2405
3069.8651
3161.3542
3182.2289
3195.7125
3208.4379
3224.0608
3228.9939
3296.2593
3556.8007
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6339
-0.8650
5.1456
6.9785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.0778
-175.7177
-172.1291
-7.3144
33.6748
-9.2365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26479329
Eh
Energy
Value
Units
HF
-2073.2647933
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6339
-0.8650
5.1456
6.9785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.0778
-175.7177
-172.1291
-7.3144
33.6748
-9.2365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26479329
Eh
Energy
Value
Units
HF
-2073.2647933
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6339
-0.8650
5.1456
6.9785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.0778
-175.7177
-172.1291
-7.3144
33.6748
-9.2365
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.43071140
Eh
Energy
Value
Units
HF
-2073.4307114
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3177
-0.6499
4.9368
6.5907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.5377
-173.9897
-170.7202
-7.1066
32.7706
-9.0760
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