GENERAL INFO
Title:
pyrazosulfuron_ethyl_CONF55_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227242
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C14H18N6O7S
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:
-1798.06324763
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0205
4.9124
0.2377
9.4084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2898
-167.3372
-175.7652
1.1244
-8.3638
1.5050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1798.06324763
Eh
Zero-point correction
0.345199
Eh
Thermal correction to Energy
0.372631
Eh
Thermal correction to Enthalpy
0.373576
Eh
Thermal correction to Gibbs Free Energy
0.287080
Eh
Sum of electronic and zero-point Energies
-1797.718049
Eh
Sum of electronic and thermal Energies
-1797.690616
Eh
Sum of electronic and thermal Enthalpies
-1797.689672
Eh
Sum of electronic and thermal Free Energies
-1797.776167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3942
32.2931
51.7600
54.7887
61.6882
76.3760
83.1882
89.1294
94.3835
101.3662
125.1110
130.6676
144.5093
155.2956
158.4264
174.3288
181.3521
184.6565
198.6747
209.4886
225.1194
236.3503
240.1283
255.1748
260.0111
265.8555
281.1099
286.3904
320.0288
331.0800
338.7778
347.9718
360.9386
376.6780
401.3533
428.9271
473.2660
478.8251
514.9115
549.2800
573.5958
585.7121
620.7461
627.2560
656.1058
669.6557
692.5248
700.0874
707.7427
717.5845
739.4545
754.5172
782.6486
787.6574
791.4452
820.5049
826.0229
844.8213
869.5097
878.5498
897.1670
919.1301
982.6546
1007.0778
1008.7701
1013.5353
1019.0611
1048.8425
1072.8948
1088.2143
1110.3574
1130.6472
1141.2331
1149.3403
1167.3246
1168.2318
1169.1728
1172.5510
1201.1716
1206.3555
1217.4610
1222.7184
1252.3287
1276.0908
1300.0305
1305.1974
1326.0914
1364.4074
1371.4614
1379.8343
1399.1620
1413.0865
1419.8124
1427.0433
1434.3022
1463.3167
1466.2646
1471.0989
1472.4289
1473.3725
1477.1232
1477.2628
1478.4488
1481.2191
1490.3008
1495.3966
1500.4051
1507.4890
1515.6774
1558.7260
1582.4568
1623.0531
1685.7848
1699.6886
3039.0066
3055.2886
3056.3590
3072.2200
3082.4366
3105.4966
3114.6455
3136.9779
3141.1298
3148.9073
3161.1705
3163.7678
3165.1024
3181.0571
3185.1928
3236.0616
3265.2063
3567.3561
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0205
4.9124
0.2377
9.4084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2898
-167.3372
-175.7652
1.1244
-8.3638
1.5050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1798.06324763
Eh
Energy
Value
Units
HF
-1798.0632476
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0205
4.9124
0.2377
9.4084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2898
-167.3372
-175.7652
1.1244
-8.3638
1.5050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1798.06324763
Eh
Energy
Value
Units
HF
-1798.0632476
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0205
4.9124
0.2377
9.4084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2898
-167.3372
-175.7652
1.1244
-8.3638
1.5050
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1798.21468784
Eh
Energy
Value
Units
HF
-1798.2146878
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0213
4.7094
0.2554
9.3051
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.6069
-166.1220
-174.7508
1.0503
-7.9235
1.4946
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