GENERAL INFO
Title:
primisulfuron_methyl_CONF89_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227316
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:
-2122.55259921
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0779
-0.0685
8.0851
8.0858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2252
-182.5678
-189.9058
6.7444
-42.5629
5.5742
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55259921
Eh
Zero-point correction
0.287374
Eh
Thermal correction to Energy
0.315535
Eh
Thermal correction to Enthalpy
0.316480
Eh
Thermal correction to Gibbs Free Energy
0.225687
Eh
Sum of electronic and zero-point Energies
-2122.265226
Eh
Sum of electronic and thermal Energies
-2122.237064
Eh
Sum of electronic and thermal Enthalpies
-2122.236120
Eh
Sum of electronic and thermal Free Energies
-2122.326912
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3863
30.4525
38.1904
44.2085
50.9482
53.7550
58.9519
67.8347
73.8768
74.6965
97.2731
104.5023
106.4138
119.4561
134.6659
148.3460
174.4914
186.3391
190.4070
217.6943
228.9880
229.4668
243.7858
256.7185
259.0199
271.5196
276.4980
316.9681
334.1276
353.0533
371.1933
385.1579
393.4142
429.3968
435.3052
453.7193
465.6646
518.6589
539.3272
553.9360
555.4582
565.1502
592.1432
606.0793
620.3408
655.2658
660.7163
674.8324
685.1572
691.6001
704.4876
721.4564
729.2843
731.0330
753.3648
767.3100
784.8396
797.5084
813.7932
833.8296
840.2625
874.5643
904.2370
948.1850
992.8420
995.8929
1007.0537
1010.2384
1015.3992
1025.6792
1028.9645
1038.8577
1064.9936
1077.9798
1085.7548
1096.2706
1107.8603
1113.2980
1129.7990
1130.0504
1156.1962
1169.5800
1174.2518
1190.3451
1212.3002
1245.7032
1269.6433
1289.5357
1299.3847
1315.4113
1331.6879
1351.5796
1354.1850
1377.4399
1384.8603
1395.6908
1424.4016
1460.0886
1461.6573
1466.1432
1470.3945
1483.0959
1488.7442
1503.6715
1522.8485
1604.2722
1615.9052
1625.0154
1627.5418
1688.2897
1708.1728
3065.6094
3152.2365
3164.2424
3176.2234
3178.6586
3189.6555
3200.3711
3208.3291
3222.3592
3248.2501
3348.3794
3583.4161
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0779
-0.0685
8.0851
8.0858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2252
-182.5678
-189.9058
6.7444
-42.5629
5.5742
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55259921
Eh
Energy
Value
Units
HF
-2122.5525992
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0779
-0.0685
8.0851
8.0858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2252
-182.5678
-189.9058
6.7444
-42.5629
5.5742
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.55259921
Eh
Energy
Value
Units
HF
-2122.5525992
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0779
-0.0685
8.0851
8.0858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2252
-182.5678
-189.9058
6.7444
-42.5629
5.5742
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.72283862
Eh
Energy
Value
Units
HF
-2122.7228386
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0067
0.1378
7.8764
7.8776
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.8719
-181.1147
-188.3102
6.3711
-41.4116
5.3168
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