GENERAL INFO
Title:
primisulfuron_methyl_CONF95_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227315
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H12F4N4O7S
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:
-2122.55258874
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0646
0.4391
11.2833
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9577
-182.9224
-186.7447
-7.9475
27.4797
-1.9260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258874
Eh
Zero-point correction
0.287222
Eh
Thermal correction to Energy
0.315442
Eh
Thermal correction to Enthalpy
0.316386
Eh
Thermal correction to Gibbs Free Energy
0.225070
Eh
Sum of electronic and zero-point Energies
-2122.265367
Eh
Sum of electronic and thermal Energies
-2122.237147
Eh
Sum of electronic and thermal Enthalpies
-2122.236202
Eh
Sum of electronic and thermal Free Energies
-2122.327518
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2893
22.3012
31.4343
41.3258
49.6121
52.2187
60.2624
69.2152
70.9427
77.3535
93.9627
103.1865
107.9605
120.4052
131.9470
148.3282
173.4547
185.1173
190.5233
217.1139
228.5215
235.6931
242.4129
255.6446
257.3584
270.5343
277.1236
316.8266
333.6728
353.0163
371.8162
384.7775
393.2439
428.5768
435.5987
451.5060
464.9912
518.8081
540.1346
553.6130
555.3444
564.7428
586.4789
606.1935
620.8340
647.6703
660.1969
674.9783
688.1839
691.9518
705.0555
720.7518
729.0052
730.9109
752.8035
765.9262
784.1138
797.1295
812.3217
834.5394
840.2784
872.9251
901.7103
947.7530
990.8111
995.6077
1007.8414
1010.4567
1015.8279
1024.9935
1028.4820
1038.7882
1065.1290
1077.8554
1085.4873
1096.0621
1107.5032
1113.1196
1129.4421
1130.3307
1156.2490
1169.4320
1174.2796
1190.4829
1212.3990
1244.6218
1268.7423
1288.8647
1299.6597
1315.3529
1331.8896
1347.8832
1355.4886
1377.9504
1384.0360
1396.4521
1421.1162
1459.8297
1461.6124
1466.0680
1470.4989
1482.3452
1486.0449
1503.6250
1522.4945
1604.4927
1616.1665
1625.1256
1627.3197
1687.6376
1708.3703
3065.3665
3151.7339
3164.2618
3175.4845
3178.6683
3189.5822
3200.6874
3208.4075
3222.3044
3248.2990
3344.8165
3581.2796
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0646
0.4391
11.2833
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9577
-182.9224
-186.7447
-7.9475
27.4797
-1.9260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258874
Eh
Energy
Value
Units
HF
-2122.5525887
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0646
0.4391
11.2833
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9577
-182.9224
-186.7447
-7.9475
27.4797
-1.9260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258874
Eh
Energy
Value
Units
HF
-2122.5525887
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0646
0.4391
11.2833
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9577
-182.9224
-186.7447
-7.9475
27.4797
-1.9260
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.72280970
Eh
Energy
Value
Units
HF
-2122.7228097
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9428
0.6292
10.9381
10.9966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.3105
-181.4559
-185.2544
-7.4979
26.8743
-1.8432
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