GENERAL INFO
Title:
primisulfuron_methyl_CONF97_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227320
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55326029
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4056
0.3045
-10.3192
10.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.8360
-182.0328
-186.9172
-6.7109
-26.1308
1.6651
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55326029
Eh
Zero-point correction
0.287590
Eh
Thermal correction to Energy
0.315818
Eh
Thermal correction to Enthalpy
0.316762
Eh
Thermal correction to Gibbs Free Energy
0.225480
Eh
Sum of electronic and zero-point Energies
-2122.265671
Eh
Sum of electronic and thermal Energies
-2122.237442
Eh
Sum of electronic and thermal Enthalpies
-2122.236498
Eh
Sum of electronic and thermal Free Energies
-2122.327780
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.5137
29.1407
32.2387
41.7415
44.9588
50.0145
58.4554
66.6400
73.4229
77.4411
94.5606
101.8440
109.4262
122.2794
133.9336
148.4223
173.6965
184.0509
187.3744
191.2473
230.4381
237.2453
242.1446
255.6395
257.6724
266.4447
277.0996
314.7524
333.2585
352.7400
373.7062
386.8171
394.4893
429.4162
436.4738
454.2099
465.9713
520.1551
539.8546
554.7652
555.5086
565.2573
604.5971
609.2816
622.8217
649.2647
661.3729
675.3609
687.0251
695.0539
704.0798
721.0766
729.1839
731.5645
755.6104
764.2416
784.8139
797.6965
814.3851
833.9381
845.5873
874.3593
899.4960
953.0749
987.7712
994.8051
1011.8984
1013.7279
1019.7831
1021.5352
1029.0950
1041.7845
1066.7823
1068.0821
1082.5983
1100.9060
1104.9930
1107.1597
1137.3471
1138.6596
1159.3265
1168.6418
1183.3690
1193.2751
1215.1046
1250.0500
1277.7566
1298.5158
1304.2854
1316.7132
1332.5044
1358.2568
1363.6781
1380.4984
1390.6594
1400.0639
1427.6247
1462.9462
1467.4964
1468.8846
1475.9712
1478.7940
1495.9988
1505.5894
1531.7248
1606.2125
1621.0266
1627.8146
1628.4961
1715.6700
1724.8597
3058.6967
3143.3144
3159.5808
3163.8401
3172.9716
3183.8792
3195.7444
3203.6783
3217.9973
3244.5748
3354.5974
3583.3146
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4056
0.3045
-10.3192
10.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.8360
-182.0328
-186.9172
-6.7109
-26.1308
1.6651
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55326029
Eh
Energy
Value
Units
HF
-2122.5532603
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4056
0.3045
-10.3192
10.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.8360
-182.0328
-186.9172
-6.7109
-26.1308
1.6651
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55326029
Eh
Energy
Value
Units
HF
-2122.5532603
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4056
0.3045
-10.3192
10.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.8360
-182.0328
-186.9172
-6.7109
-26.1308
1.6651
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.72468923
Eh
Energy
Value
Units
HF
-2122.7246892
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2688
0.4806
-9.9902
10.0819
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.2795
-180.6165
-185.4423
-6.3093
-25.5180
1.5911
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