GENERAL INFO
Title:
bensulfuron-methyl_CONF462_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/431558
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H18N4O7S
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:
-1764.76752033
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5515
-4.9696
1.6038
7.6216
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.4625
-180.0708
-168.1348
18.7336
5.7070
7.5556
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.76752033
Eh
Zero-point correction
0.348673
Eh
Thermal correction to Energy
0.375101
Eh
Thermal correction to Enthalpy
0.376045
Eh
Thermal correction to Gibbs Free Energy
0.291868
Eh
Sum of electronic and zero-point Energies
-1764.418847
Eh
Sum of electronic and thermal Energies
-1764.392419
Eh
Sum of electronic and thermal Enthalpies
-1764.391475
Eh
Sum of electronic and thermal Free Energies
-1764.475652
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5580
31.5005
45.0318
52.7908
70.1901
82.4981
93.7214
102.3084
102.7650
114.8146
122.7878
140.5199
147.3738
153.7698
168.7681
172.8022
180.4193
203.3383
209.3037
214.3548
229.1424
233.2532
249.6673
259.0516
261.9107
297.4434
330.0778
337.7557
348.2122
358.9434
375.1846
397.8304
430.7795
432.7343
452.3394
473.1504
518.5919
527.3486
560.2116
586.5067
611.8359
629.9818
654.5909
674.6241
679.1543
689.0163
698.8939
709.9306
732.5746
737.2019
766.5236
781.4637
791.6390
794.4509
807.7259
822.7362
828.9247
855.9108
890.0550
906.8177
921.6433
939.4239
978.7411
988.0119
995.4298
1008.7334
1010.5355
1026.9736
1070.7546
1076.1796
1094.1533
1109.7989
1116.9015
1148.6293
1164.1897
1172.2215
1173.1201
1180.7283
1188.8430
1199.8659
1212.5207
1217.4524
1220.4744
1223.0429
1243.4319
1276.9431
1292.1507
1319.7394
1322.8512
1326.2568
1341.3887
1374.4544
1410.0690
1447.3764
1461.3784
1469.2748
1478.2614
1479.0131
1483.1861
1486.3830
1491.9898
1494.7268
1496.6889
1497.7234
1512.2377
1523.4999
1528.3284
1544.4387
1604.2919
1615.6176
1638.0453
1640.2310
1773.7642
1777.7122
3042.0109
3048.4875
3054.5069
3094.5983
3114.6322
3126.6283
3141.8196
3150.5453
3155.3006
3159.9757
3167.2560
3169.4938
3179.9160
3191.1868
3203.1366
3239.5384
3257.8624
3608.3598
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5515
-4.9696
1.6038
7.6216
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.4625
-180.0708
-168.1348
18.7336
5.7070
7.5556
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.76752033
Eh
Energy
Value
Units
HF
-1764.7675203
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5515
-4.9696
1.6038
7.6216
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.4625
-180.0708
-168.1348
18.7336
5.7070
7.5556
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.76752033
Eh
Energy
Value
Units
HF
-1764.7675203
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5515
-4.9696
1.6038
7.6216
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.4625
-180.0708
-168.1348
18.7336
5.7070
7.5556
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.91659263
Eh
Energy
Value
Units
HF
-1764.9165926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5177
-4.9521
1.3964
7.5444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.8849
-178.5475
-167.1786
17.7196
5.6286
7.2796
Report data
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