GENERAL INFO
Title:
primisulfuron_methyl_CONF99_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227309
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:
-2122.55258878
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0645
0.4394
-11.2834
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9688
-182.9372
-186.7391
-7.9600
-27.4756
1.9240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258878
Eh
Zero-point correction
0.287222
Eh
Thermal correction to Energy
0.315441
Eh
Thermal correction to Enthalpy
0.316385
Eh
Thermal correction to Gibbs Free Energy
0.225092
Eh
Sum of electronic and zero-point Energies
-2122.265367
Eh
Sum of electronic and thermal Energies
-2122.237148
Eh
Sum of electronic and thermal Enthalpies
-2122.236203
Eh
Sum of electronic and thermal Free Energies
-2122.327496
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3074
22.7609
31.4496
41.3549
49.5843
52.2732
60.2605
69.2444
70.9443
77.3632
93.9870
103.1897
107.9810
120.3823
131.9933
148.3154
173.4448
185.1379
190.5584
217.0987
228.5288
235.7104
242.4058
255.6464
257.3624
270.5660
277.1472
316.8176
333.6736
353.0109
371.8272
384.7831
393.2371
428.5598
435.6122
451.4828
464.9986
518.8093
540.1468
553.6059
555.3543
564.7413
586.4709
606.1725
620.8107
647.6347
660.1916
674.9898
688.1820
691.9342
705.0670
720.7558
729.0044
730.9177
752.8063
765.9420
784.1214
797.1351
812.3124
834.5420
840.2647
872.9114
901.7367
947.7198
990.8345
995.5915
1007.6943
1010.3639
1015.7857
1025.0023
1028.4722
1038.8009
1065.1262
1077.7704
1085.3724
1096.0750
1107.4585
1113.0453
1129.4122
1130.3236
1156.2471
1169.4039
1174.2147
1190.4771
1212.3836
1244.6843
1268.7646
1288.8293
1299.6656
1315.3332
1331.8805
1347.9534
1355.4854
1377.9818
1384.0706
1396.5166
1421.1908
1459.8232
1461.6079
1466.0423
1470.4620
1482.3674
1486.0869
1503.6231
1522.5039
1604.4867
1616.1893
1625.0989
1627.3115
1687.6149
1708.3670
3065.3819
3151.7759
3164.2623
3175.4895
3178.6539
3189.5806
3200.6837
3208.4030
3222.2672
3248.3255
3344.8219
3581.2632
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0645
0.4394
-11.2834
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9688
-182.9372
-186.7391
-7.9600
-27.4756
1.9240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258878
Eh
Energy
Value
Units
HF
-2122.5525888
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0645
0.4394
-11.2834
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9688
-182.9372
-186.7391
-7.9600
-27.4756
1.9240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55258878
Eh
Energy
Value
Units
HF
-2122.5525888
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0645
0.4394
-11.2834
11.3420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.9688
-182.9372
-186.7391
-7.9600
-27.4756
1.9240
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.72280982
Eh
Energy
Value
Units
HF
-2122.7228098
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9426
0.6295
-10.9381
10.9967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.3216
-181.4702
-185.2490
-7.5100
-26.8706
1.8413
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