GENERAL INFO
Title:
tritosulfuron_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/430764
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C13H9F6N5O4S
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:
-2073.26631338
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5773
-0.9711
4.3161
6.3658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.8327
-174.9498
-171.5056
-6.5931
33.0466
-8.7780
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26631338
Eh
Zero-point correction
0.240142
Eh
Thermal correction to Energy
0.265720
Eh
Thermal correction to Enthalpy
0.266664
Eh
Thermal correction to Gibbs Free Energy
0.181975
Eh
Sum of electronic and zero-point Energies
-2073.026171
Eh
Sum of electronic and thermal Energies
-2073.000593
Eh
Sum of electronic and thermal Enthalpies
-2072.999649
Eh
Sum of electronic and thermal Free Energies
-2073.084338
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8828
22.7580
29.0198
39.4210
49.4591
63.0148
80.5035
89.0257
97.9879
103.5495
132.3481
143.9295
154.4611
168.4225
174.2215
185.0474
198.5321
214.8586
226.4779
249.9937
262.7268
271.2960
286.8440
305.8532
327.4063
332.0595
343.6571
349.9761
365.2362
393.5637
433.1391
446.8984
468.2705
492.7180
521.1935
522.1556
527.4260
554.1545
574.5343
591.4769
593.1640
594.7393
624.8457
647.2639
650.7111
689.5285
702.0871
713.6702
734.1735
736.5131
749.9544
752.0456
763.0821
779.9606
785.2740
841.9834
866.0253
895.7394
906.6780
994.2959
996.9762
1013.2363
1029.2702
1030.3610
1043.0728
1052.5916
1076.2979
1083.1076
1094.1223
1102.9459
1115.0744
1121.0631
1153.9415
1171.1214
1172.0483
1195.6368
1203.9359
1222.8888
1247.1726
1254.8466
1283.1752
1287.1655
1316.4716
1333.1932
1375.8686
1408.1553
1448.2334
1468.2954
1475.5415
1484.4885
1488.6553
1507.7416
1515.6070
1546.6923
1592.1057
1612.2573
1614.4771
1628.4818
1729.5973
3064.6725
3155.1756
3176.2517
3190.0788
3203.2917
3218.7662
3224.6441
3293.5040
3555.7987
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5773
-0.9711
4.3161
6.3658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.8327
-174.9498
-171.5056
-6.5931
33.0466
-8.7780
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26631338
Eh
Energy
Value
Units
HF
-2073.2663134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5773
-0.9711
4.3161
6.3658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.8327
-174.9498
-171.5056
-6.5931
33.0466
-8.7780
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.26631338
Eh
Energy
Value
Units
HF
-2073.2663134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5773
-0.9711
4.3161
6.3658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.8327
-174.9498
-171.5056
-6.5931
33.0466
-8.7780
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.43312054
Eh
Energy
Value
Units
HF
-2073.4331205
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2547
-0.7592
4.1371
5.9828
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.2329
-173.2241
-170.1308
-6.4524
32.0787
-8.6154
Report data
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