GENERAL INFO
Title:
thifensulfuron_methyl_CONF32_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227152
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C12H13N5O6S2
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1986.99465193
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0460
4.9287
-2.5152
5.5336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.9786
-158.5592
-160.0077
10.9509
-3.0063
0.3218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1986.99465193
Eh
Zero-point correction
0.269032
Eh
Thermal correction to Energy
0.293439
Eh
Thermal correction to Enthalpy
0.294383
Eh
Thermal correction to Gibbs Free Energy
0.211705
Eh
Sum of electronic and zero-point Energies
-1986.725620
Eh
Sum of electronic and thermal Energies
-1986.701213
Eh
Sum of electronic and thermal Enthalpies
-1986.700269
Eh
Sum of electronic and thermal Free Energies
-1986.782947
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1588
21.0061
27.1175
42.1254
46.3285
67.8126
78.5378
95.3679
104.1356
115.1011
121.8098
136.4342
157.6789
163.2845
178.0770
188.8371
200.0561
215.7802
220.5247
226.8202
252.6637
259.4261
264.4670
290.9052
325.0254
332.9048
349.7018
368.3792
417.5529
430.7168
471.1634
476.4686
490.6271
526.8368
569.1977
585.5368
620.2201
621.4217
647.1978
649.4853
675.6290
689.9738
725.4996
736.3296
749.8688
754.6625
770.6940
782.7782
805.2269
826.1306
832.5989
872.2695
902.2674
926.2159
951.2935
983.4377
1001.5457
1009.4755
1024.6046
1060.7539
1087.9298
1089.2912
1112.8440
1128.3842
1141.5948
1168.6461
1172.0462
1187.3968
1211.9436
1214.7588
1236.2443
1253.1158
1272.7312
1322.1642
1350.4212
1384.8304
1393.6567
1418.6919
1432.7942
1449.5788
1471.6237
1472.0069
1479.2694
1484.0837
1488.7667
1494.7508
1495.7622
1508.6461
1518.7607
1544.6045
1547.7732
1590.4212
1620.3813
1756.8117
1785.2213
3036.7861
3048.8765
3052.8622
3102.2204
3124.0667
3137.3669
3146.7936
3162.3281
3164.0032
3230.1109
3245.8099
3294.6126
3606.4998
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0460
4.9287
-2.5152
5.5336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.9786
-158.5592
-160.0077
10.9509
-3.0063
0.3218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1986.99465193
Eh
Energy
Value
Units
HF
-1986.9946519
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0460
4.9287
-2.5152
5.5336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.9786
-158.5592
-160.0077
10.9509
-3.0063
0.3218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1986.99465193
Eh
Energy
Value
Units
HF
-1986.9946519
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0460
4.9287
-2.5152
5.5336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.9786
-158.5592
-160.0077
10.9509
-3.0063
0.3218
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1987.14330673
Eh
Energy
Value
Units
HF
-1987.1433067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1244
4.8106
-2.3741
5.3660
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.0746
-157.3856
-158.8834
10.6456
-3.0665
0.3731
Report data
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