GENERAL INFO
Title:
sulfosulfuron_CONF238_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227181
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H18N6O7S2
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:
-2272.42411766
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2651
-1.7649
-0.0881
2.1732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2969
-174.9686
-211.0762
0.4641
-1.8802
13.8799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2272.42411766
Eh
Zero-point correction
0.360325
Eh
Thermal correction to Energy
0.389362
Eh
Thermal correction to Enthalpy
0.390306
Eh
Thermal correction to Gibbs Free Energy
0.299420
Eh
Sum of electronic and zero-point Energies
-2272.063793
Eh
Sum of electronic and thermal Energies
-2272.034756
Eh
Sum of electronic and thermal Enthalpies
-2272.033812
Eh
Sum of electronic and thermal Free Energies
-2272.124697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7560
23.3737
39.2539
50.0784
55.6797
60.2072
68.1227
87.0267
95.2106
103.1510
123.2995
132.9731
139.7453
159.8754
164.4256
165.4150
179.9039
183.1664
205.1724
212.0604
219.2662
228.1614
233.3571
238.2556
243.2831
254.4819
270.2180
272.6298
291.8935
318.1584
334.1335
345.0778
353.1232
367.9181
381.6407
402.4579
429.6488
432.3828
480.4727
498.7658
518.3586
524.7084
566.4165
574.0011
581.6108
612.7969
627.7643
631.7886
633.2230
660.5074
671.7119
694.0110
700.2580
709.0515
717.2315
737.1423
753.4399
759.3240
770.3102
780.3291
794.0425
799.8068
833.4955
835.2611
861.4679
878.2881
929.6748
936.9033
966.3578
982.8878
995.0230
997.6925
1010.6084
1023.5730
1029.8956
1052.6622
1064.8546
1076.6976
1081.3478
1098.1617
1114.0953
1118.8300
1158.4116
1171.4174
1172.4640
1184.1091
1190.5928
1219.1454
1226.0437
1254.2581
1259.6314
1275.4241
1279.7955
1290.6410
1309.5214
1321.5604
1325.5335
1328.0501
1359.9813
1371.2848
1372.7693
1405.1325
1421.5583
1439.3868
1447.0574
1467.6661
1478.1150
1480.0717
1486.2906
1486.9895
1495.0548
1495.6348
1497.7934
1503.0081
1518.8789
1527.9943
1531.8792
1535.2992
1569.1391
1604.4212
1643.1383
1676.5566
1761.6097
3040.6822
3041.4463
3044.3149
3060.0811
3105.6275
3114.2277
3118.7968
3127.3353
3139.5838
3149.2323
3155.1849
3187.9081
3208.3609
3217.7258
3222.0244
3240.9012
3270.5862
3615.2555
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2651
-1.7649
-0.0881
2.1732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2969
-174.9686
-211.0762
0.4641
-1.8802
13.8799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2272.42411766
Eh
Energy
Value
Units
HF
-2272.4241177
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2651
-1.7649
-0.0881
2.1732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2969
-174.9686
-211.0762
0.4641
-1.8802
13.8799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2272.42411766
Eh
Energy
Value
Units
HF
-2272.4241177
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2651
-1.7649
-0.0881
2.1732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2969
-174.9686
-211.0762
0.4641
-1.8802
13.8799
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2272.63163151
Eh
Energy
Value
Units
HF
-2272.6316315
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9262
-1.6515
-0.0641
1.8945
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.0423
-174.4644
-209.0217
0.0918
-1.7271
13.3425
Report data
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