GENERAL INFO
Title:
cloransulam-methyl_CONF20_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/430747
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H13ClFN5O5S
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:
-2187.95496692
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.5066
12.8686
1.7085
16.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.2451
-168.4981
-174.6950
-14.7697
-4.8921
-3.3095
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.95496692
Eh
Zero-point correction
0.286672
Eh
Thermal correction to Energy
0.311495
Eh
Thermal correction to Enthalpy
0.312439
Eh
Thermal correction to Gibbs Free Energy
0.231743
Eh
Sum of electronic and zero-point Energies
-2187.668295
Eh
Sum of electronic and thermal Energies
-2187.643472
Eh
Sum of electronic and thermal Enthalpies
-2187.642528
Eh
Sum of electronic and thermal Free Energies
-2187.723224
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8164
37.7328
47.8482
58.7309
70.4033
82.9922
92.4615
94.2215
101.2411
122.9105
135.6855
152.5821
172.6956
182.0274
195.6680
211.0372
222.6560
237.1097
246.6399
266.6762
270.6991
277.1972
287.2296
299.0842
305.5353
345.6556
361.0674
372.4390
398.9052
405.8845
423.3920
435.7336
468.9626
475.9313
499.2280
507.6135
528.4918
546.9405
557.4415
579.6305
612.2932
635.6231
670.5230
674.3332
697.1948
722.2504
734.4944
737.3842
745.3386
768.4496
771.9493
823.4535
827.7766
829.8323
840.0708
855.7314
863.6437
868.6082
890.7476
944.2952
972.4939
979.6585
991.6209
1010.7952
1028.8281
1096.3071
1107.6962
1108.3194
1124.0138
1142.7607
1178.4316
1182.2109
1183.9006
1202.5341
1208.7377
1214.8498
1233.5270
1242.5798
1266.5821
1275.5574
1281.3767
1309.5396
1311.4409
1315.4422
1364.0429
1393.6412
1408.3613
1411.3066
1427.2990
1464.7843
1465.9555
1467.6934
1471.5190
1475.5927
1480.5976
1487.4223
1488.8872
1502.5672
1529.5374
1591.7436
1600.4988
1625.5259
1636.2681
1679.3005
3041.8519
3071.6268
3098.2932
3112.0502
3121.5804
3155.3819
3162.2296
3186.3781
3195.9888
3210.0159
3222.0729
3247.1596
3453.0542
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.5066
12.8686
1.7085
16.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.2451
-168.4981
-174.6950
-14.7697
-4.8921
-3.3095
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.95496692
Eh
Energy
Value
Units
HF
-2187.9549669
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.5066
12.8686
1.7085
16.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.2451
-168.4982
-174.6950
-14.7697
-4.8921
-3.3095
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.95496692
Eh
Energy
Value
Units
HF
-2187.9549669
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.5066
12.8686
1.7085
16.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.2451
-168.4981
-174.6950
-14.7697
-4.8921
-3.3095
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2188.10560976
Eh
Energy
Value
Units
HF
-2188.1056098
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.2650
12.7027
1.6249
15.8063
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7957
-167.5179
-173.5607
-14.0698
-4.9773
-3.3541
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