GENERAL INFO
Title:
cloransulam-methyl_CONF82_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/430753
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.91531362
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0958
6.2783
1.9264
8.3124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9372
-179.3389
-176.1346
-22.7993
4.7641
1.5067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.91531363
Eh
Zero-point correction
0.287007
Eh
Thermal correction to Energy
0.312340
Eh
Thermal correction to Enthalpy
0.313285
Eh
Thermal correction to Gibbs Free Energy
0.229488
Eh
Sum of electronic and zero-point Energies
-2187.628306
Eh
Sum of electronic and thermal Energies
-2187.602973
Eh
Sum of electronic and thermal Enthalpies
-2187.602029
Eh
Sum of electronic and thermal Free Energies
-2187.685825
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5555
19.4485
36.0600
53.7953
61.3189
62.5913
79.5572
89.2955
98.6864
115.4457
126.8765
145.6164
151.0485
159.7281
161.8181
187.3159
208.7540
224.3652
239.2970
250.5803
264.5375
268.1486
281.8951
290.6440
300.8746
330.4586
348.7959
364.0055
389.3637
409.3885
410.8703
428.3057
444.6140
480.6616
499.2196
509.4367
534.6685
559.6119
562.9484
593.5149
632.2713
644.5947
671.0737
681.2035
695.2061
724.5370
736.2840
742.2392
761.9930
772.5408
774.6785
826.5225
827.0639
828.2164
844.3632
855.4448
872.3840
883.4340
891.5864
938.9089
993.9360
997.7099
999.7481
1022.4980
1040.6425
1108.6196
1124.9711
1135.6642
1138.4958
1159.6003
1171.2196
1175.0881
1185.2571
1192.2952
1209.5216
1234.2925
1241.5705
1252.1612
1276.5731
1284.6011
1306.8017
1313.7801
1316.1243
1350.5193
1389.8616
1400.6980
1425.5260
1446.1117
1452.4517
1463.9040
1464.7809
1472.3612
1482.7669
1484.2765
1493.2473
1497.5441
1500.2320
1512.2305
1552.9581
1603.9793
1610.0819
1625.9267
1664.0841
1738.7709
3041.5385
3051.0293
3057.1274
3098.7560
3111.6159
3124.6510
3126.2700
3160.0540
3182.4226
3202.9439
3217.3541
3246.9185
3484.7668
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0958
6.2783
1.9264
8.3124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9372
-179.3389
-176.1346
-22.7993
4.7641
1.5067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.91531362
Eh
Energy
Value
Units
HF
-2187.9153136
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0958
6.2783
1.9264
8.3124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9372
-179.3389
-176.1346
-22.7993
4.7641
1.5067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.91531362
Eh
Energy
Value
Units
HF
-2187.9153136
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0958
6.2783
1.9264
8.3124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.9372
-179.3389
-176.1346
-22.7993
4.7641
1.5067
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2188.07037529
Eh
Energy
Value
Units
HF
-2188.0703753
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0108
6.0503
1.9029
8.0830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.4948
-177.6720
-174.9931
-22.1183
4.6094
1.1430
Report data
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