GENERAL INFO
Title:
sulfometuron_methyl_CONF187_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227191
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H16N4O5S
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:
-1574.96989259
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7429
8.3255
7.4608
12.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2111
-145.2296
-157.3508
2.8633
-21.4557
-5.5381
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1574.96989259
Eh
Zero-point correction
0.306887
Eh
Thermal correction to Energy
0.331050
Eh
Thermal correction to Enthalpy
0.331994
Eh
Thermal correction to Gibbs Free Energy
0.250066
Eh
Sum of electronic and zero-point Energies
-1574.663006
Eh
Sum of electronic and thermal Energies
-1574.638843
Eh
Sum of electronic and thermal Enthalpies
-1574.637899
Eh
Sum of electronic and thermal Free Energies
-1574.719827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6834
22.0586
31.8670
36.5205
59.7275
65.8349
74.3086
81.4278
93.0423
100.8920
122.4195
147.3083
177.4533
178.5408
182.5133
182.6203
206.4281
219.9475
231.6103
241.5372
256.0539
272.8736
287.4278
315.7237
332.7485
353.4789
397.1182
415.1440
427.4235
455.8981
469.2459
520.9803
548.1837
560.8573
564.7664
566.1431
569.6867
588.0238
648.9881
656.8211
668.3283
722.7138
726.2999
728.1244
750.1986
764.0049
769.8031
800.7279
804.4070
838.7287
861.3503
867.5136
902.0095
950.6803
964.1626
990.2990
990.9898
1019.0972
1024.3091
1031.3209
1038.0183
1045.7217
1053.0663
1059.7388
1065.9230
1092.3087
1116.7594
1127.2340
1155.9340
1168.5917
1189.9739
1203.2547
1212.1982
1238.8006
1256.5996
1278.7807
1280.5377
1297.4137
1331.0861
1353.6992
1364.5655
1397.4305
1403.3733
1454.9212
1457.7404
1458.8583
1459.2383
1462.6057
1466.4440
1467.7969
1470.8959
1476.2718
1480.2336
1502.7043
1523.6499
1577.7621
1604.4602
1626.0843
1627.7150
1674.3318
1712.1207
3035.4170
3036.5319
3060.1516
3091.6478
3092.7720
3105.5270
3131.1662
3132.9134
3143.7955
3176.4930
3189.4362
3200.5778
3208.8184
3211.0809
3223.7124
3581.5198
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7429
8.3255
7.4608
12.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2111
-145.2296
-157.3508
2.8632
-21.4557
-5.5381
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1574.96989259
Eh
Energy
Value
Units
HF
-1574.9698926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7429
8.3255
7.4608
12.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2111
-145.2296
-157.3508
2.8633
-21.4557
-5.5381
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1574.96989259
Eh
Energy
Value
Units
HF
-1574.9698926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7429
8.3255
7.4608
12.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2111
-145.2296
-157.3508
2.8633
-21.4557
-5.5381
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1575.10251022
Eh
Energy
Value
Units
HF
-1575.1025102
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6687
8.2149
7.2029
11.8812
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9550
-144.5383
-156.2977
2.4107
-20.8815
-5.3417
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