GENERAL INFO
Title:
iodosulfuron_methyl_Na_CONF180_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/248511
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C14H14IN5O6S
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:
-1677.04248315
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5648
-3.6317
-6.8433
8.9921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0672
-180.5451
-183.7529
6.8792
-5.2649
-0.3491
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1677.04248315
Eh
Zero-point correction
0.290716
Eh
Thermal correction to Energy
0.317006
Eh
Thermal correction to Enthalpy
0.317950
Eh
Thermal correction to Gibbs Free Energy
0.231103
Eh
Sum of electronic and zero-point Energies
-1676.751767
Eh
Sum of electronic and thermal Energies
-1676.725477
Eh
Sum of electronic and thermal Enthalpies
-1676.724533
Eh
Sum of electronic and thermal Free Energies
-1676.811381
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0987
20.6813
39.6875
52.3266
56.9161
68.4341
73.9541
95.1290
100.7747
109.6232
113.5998
116.8088
132.6892
159.0479
166.4185
170.7121
176.7249
191.0277
205.8664
208.7171
227.8769
239.7870
245.9698
249.8348
268.7416
284.4359
304.9937
323.3517
339.2599
366.4131
383.4768
411.1138
416.0774
436.4947
491.7412
518.0513
540.8050
553.4459
566.8085
583.5853
612.5062
624.1404
630.1297
655.9827
672.9148
684.4396
716.0989
745.6651
749.6031
761.6480
774.8158
784.9879
829.8240
840.7724
861.0280
868.8157
919.4591
949.8764
957.1679
996.2041
999.0436
1010.4156
1038.0720
1043.6144
1060.0075
1091.4333
1097.9533
1102.0678
1131.3601
1146.6043
1169.8590
1171.0881
1176.8917
1208.5645
1220.2626
1241.4105
1263.7064
1274.7077
1284.7993
1306.5650
1316.1033
1371.0679
1376.4927
1399.3276
1404.4769
1436.2615
1452.2435
1468.7516
1473.1532
1478.2023
1480.1788
1480.4066
1482.5731
1490.8006
1495.8705
1497.8875
1531.2152
1573.0467
1580.5063
1610.1047
1610.9979
1717.5140
1734.3114
3037.5786
3053.6242
3060.2575
3104.1233
3136.3449
3138.8989
3144.0785
3162.5904
3192.5999
3194.1554
3207.8200
3216.6363
3226.6751
3572.6366
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5648
-3.6317
-6.8433
8.9921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0672
-180.5451
-183.7529
6.8792
-5.2649
-0.3491
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1677.04248315
Eh
Energy
Value
Units
HF
-1677.0424832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5648
-3.6317
-6.8433
8.9921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0672
-180.5451
-183.7529
6.8792
-5.2649
-0.3491
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1677.04248315
Eh
Energy
Value
Units
HF
-1677.0424832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5648
-3.6317
-6.8433
8.9921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0672
-180.5451
-183.7529
6.8792
-5.2649
-0.3491
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1677.18734445
Eh
Energy
Value
Units
HF
-1677.1873445
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6956
-3.6314
-6.5936
8.8720
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.0223
-179.8212
-182.6437
6.4858
-4.8657
-0.0165
Report data
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