GENERAL INFO
Title:
orthosulfamuron_CONF436_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/227342
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H20N6O6S
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:
-1800.29401260
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4908
1.8531
9.0645
16.3585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.8596
-163.9471
-183.9988
20.9423
-22.4647
-2.7640
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1800.29401260
Eh
Zero-point correction
0.376016
Eh
Thermal correction to Energy
0.403923
Eh
Thermal correction to Enthalpy
0.404868
Eh
Thermal correction to Gibbs Free Energy
0.316827
Eh
Sum of electronic and zero-point Energies
-1799.917996
Eh
Sum of electronic and thermal Energies
-1799.890089
Eh
Sum of electronic and thermal Enthalpies
-1799.889145
Eh
Sum of electronic and thermal Free Energies
-1799.977186
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1077
22.1881
39.6934
64.0687
65.7442
73.8942
75.9788
92.0522
96.5200
109.9307
115.1970
118.0034
129.7851
144.0303
155.9515
176.4860
188.9204
197.7110
202.2714
211.1969
223.7408
228.8467
234.4068
258.0811
263.5970
275.1697
283.5329
324.1324
332.9759
341.4518
346.5300
365.2705
377.9398
405.9482
430.5514
432.6326
451.3567
487.1163
516.9557
531.6379
533.3478
568.1244
594.0830
618.8079
625.2097
628.2361
641.3219
673.0000
686.0092
695.3425
704.7789
708.3688
725.8324
735.7464
757.2498
776.4334
780.7240
789.4990
804.0868
826.1387
854.1586
871.4414
895.5387
906.9812
921.0105
936.8514
987.2661
988.5982
1009.8736
1016.5601
1017.4243
1067.6196
1075.1805
1077.5238
1091.1064
1099.5780
1112.2470
1122.1288
1143.7490
1161.9914
1166.5270
1170.7784
1171.0146
1187.7495
1205.0897
1216.0901
1216.6343
1238.6273
1252.4244
1266.2813
1279.7712
1309.0087
1316.6689
1325.8500
1366.2696
1370.7000
1399.9881
1434.2393
1435.5295
1447.6448
1466.0298
1470.4508
1474.5808
1474.8872
1475.5128
1478.0879
1479.3051
1480.7160
1485.8108
1489.9093
1499.8706
1501.3614
1512.9464
1517.5876
1524.9124
1585.3738
1591.3440
1614.9207
1621.4529
1643.0065
1689.3764
3035.9732
3048.6711
3053.4510
3054.8349
3109.0379
3115.2711
3134.6743
3140.1299
3153.8352
3160.8181
3163.4076
3175.3947
3181.7638
3188.7059
3192.9067
3202.7927
3219.4520
3235.3613
3422.6269
3574.9067
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4908
1.8531
9.0645
16.3585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.8596
-163.9471
-183.9988
20.9423
-22.4647
-2.7640
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1800.29401260
Eh
Energy
Value
Units
HF
-1800.2940126
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4908
1.8531
9.0645
16.3585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.8596
-163.9471
-183.9988
20.9423
-22.4647
-2.7640
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1800.29401260
Eh
Energy
Value
Units
HF
-1800.2940126
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4908
1.8531
9.0645
16.3585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.8596
-163.9471
-183.9988
20.9423
-22.4647
-2.7640
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1800.44770944
Eh
Energy
Value
Units
HF
-1800.4477094
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.3670
1.6753
8.9220
16.1581
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.5127
-163.0080
-182.9142
20.2109
-21.7414
-2.5725
Report data
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