GENERAL INFO
Title:
dithiopyr_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/279094
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H16F5NO2S2
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:
-2082.51466394
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0283
4.0315
-3.1154
5.0951
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2753
-157.4585
-163.5472
2.1673
2.1475
-2.6898
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2082.51466394
Eh
Zero-point correction
0.293839
Eh
Thermal correction to Energy
0.321121
Eh
Thermal correction to Enthalpy
0.322065
Eh
Thermal correction to Gibbs Free Energy
0.232958
Eh
Sum of electronic and zero-point Energies
-2082.220825
Eh
Sum of electronic and thermal Energies
-2082.193543
Eh
Sum of electronic and thermal Enthalpies
-2082.192599
Eh
Sum of electronic and thermal Free Energies
-2082.281706
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.5733
27.9348
33.6706
41.8812
42.2456
54.2933
61.6598
69.4092
71.6726
81.4131
88.0776
93.3628
104.4479
123.9724
127.9889
136.0693
162.3212
173.3201
188.3213
212.3925
215.4682
223.6263
231.4792
241.5539
264.8244
274.9001
279.4947
294.2085
322.9815
347.2308
366.9189
398.9365
430.6988
445.2549
475.7866
477.6050
496.8396
529.4598
551.6996
554.0564
576.6646
592.6796
648.6775
659.8431
674.8640
696.3106
698.2153
700.6113
725.1702
744.3330
783.9221
807.6552
833.9970
872.6796
899.4034
914.4810
938.9325
953.7149
969.9735
979.0395
979.0884
979.5679
991.1836
996.4508
1043.4619
1059.6883
1106.4713
1124.4939
1135.6494
1144.3945
1170.4023
1189.6019
1193.4078
1232.9148
1248.7211
1310.3632
1319.2351
1338.3973
1354.8123
1355.0612
1364.3251
1372.9947
1376.4064
1386.8483
1409.8220
1432.1955
1434.7579
1440.6533
1457.6910
1457.9014
1469.9737
1470.4913
1485.6489
1496.4064
1504.7123
1511.6945
1520.8980
1583.7514
1595.6668
1745.4205
1752.2526
3012.3076
3026.9269
3046.7443
3054.7061
3055.3641
3055.8654
3076.2526
3086.7198
3091.3716
3098.1301
3101.6921
3114.5999
3149.1025
3150.6229
3151.1436
3151.5823
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0283
4.0315
-3.1154
5.0951
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2753
-157.4585
-163.5472
2.1674
2.1475
-2.6898
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2082.51466394
Eh
Energy
Value
Units
HF
-2082.5146639
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0283
4.0315
-3.1154
5.0951
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2753
-157.4585
-163.5472
2.1674
2.1475
-2.6898
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2082.51466394
Eh
Energy
Value
Units
HF
-2082.5146639
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0283
4.0315
-3.1154
5.0951
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2753
-157.4585
-163.5472
2.1674
2.1475
-2.6898
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2082.61196080
Eh
Energy
Value
Units
HF
-2082.6119608
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0193
3.8972
-3.1028
4.9816
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0355
-156.9220
-162.3906
2.1384
2.0952
-2.7069
Report data
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