GENERAL INFO
Title:
pyroxsulam_CONF45_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/248136
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C14H13F3N6O5S
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:
-1944.10328839
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0681
2.0662
10.7362
14.8627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.7358
-148.6917
-173.1962
15.4989
-16.0598
0.3175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1944.10328839
Eh
Zero-point correction
0.290220
Eh
Thermal correction to Energy
0.316498
Eh
Thermal correction to Enthalpy
0.317443
Eh
Thermal correction to Gibbs Free Energy
0.232045
Eh
Sum of electronic and zero-point Energies
-1943.813068
Eh
Sum of electronic and thermal Energies
-1943.786790
Eh
Sum of electronic and thermal Enthalpies
-1943.785846
Eh
Sum of electronic and thermal Free Energies
-1943.871244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1713
18.7846
24.2984
48.7518
68.9978
69.8285
89.3992
102.3825
104.1581
113.0615
137.1587
152.0916
159.9444
172.8996
176.3196
194.7348
197.1770
201.3758
217.2679
220.1121
234.0493
246.4754
264.0653
281.0258
288.7627
305.8521
311.7387
334.4341
345.1534
374.9204
388.3032
398.3482
418.3062
428.5429
477.1538
502.2895
515.1220
530.5926
539.7387
548.2785
584.8642
587.6713
607.9589
640.4949
657.4537
658.2896
678.4518
699.5422
700.9250
706.1128
741.3869
774.5273
782.1131
786.9504
789.9573
801.6658
855.3985
858.4143
876.5670
890.1025
927.7643
990.7820
1008.0071
1019.3015
1040.6223
1051.4792
1083.8368
1087.8801
1089.2332
1101.4247
1158.1129
1165.6586
1168.8247
1173.3443
1180.0161
1180.6523
1189.2284
1206.9511
1218.6401
1224.6457
1237.2664
1262.0438
1284.9066
1299.8715
1314.5965
1315.7831
1331.3558
1384.5299
1392.2810
1393.5615
1444.1744
1462.0828
1473.8868
1474.5536
1474.9858
1476.2616
1477.8198
1478.7267
1482.7921
1494.7217
1502.7934
1513.1985
1549.2283
1561.3409
1585.1221
1620.2088
1636.0518
3052.6332
3053.9147
3059.7412
3134.8562
3136.7548
3144.8458
3162.5649
3168.7056
3177.3040
3193.9250
3239.0360
3249.5591
3531.7164
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0681
2.0662
10.7362
14.8627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.7358
-148.6917
-173.1962
15.4989
-16.0598
0.3175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1944.10328839
Eh
Energy
Value
Units
HF
-1944.1032884
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0681
2.0662
10.7362
14.8627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.7358
-148.6917
-173.1962
15.4989
-16.0598
0.3175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1944.10328839
Eh
Energy
Value
Units
HF
-1944.1032884
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0681
2.0662
10.7362
14.8627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.7358
-148.6917
-173.1962
15.4989
-16.0598
0.3175
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1944.26460587
Eh
Energy
Value
Units
HF
-1944.2646059
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.7922
2.1080
10.2960
14.3644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.3160
-147.7172
-172.1562
15.7782
-15.1156
0.4142
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