GENERAL INFO
Title:
prosulfocarb_CONF47_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/256661
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C14H21NOS
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.60009120
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7345
-0.8348
-2.6040
3.8672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1553
-107.4587
-114.8533
2.2196
0.0408
-2.4792
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.60009120
Eh
Zero-point correction
0.325994
Eh
Thermal correction to Energy
0.344616
Eh
Thermal correction to Enthalpy
0.345560
Eh
Thermal correction to Gibbs Free Energy
0.276058
Eh
Sum of electronic and zero-point Energies
-1074.274097
Eh
Sum of electronic and thermal Energies
-1074.255475
Eh
Sum of electronic and thermal Enthalpies
-1074.254531
Eh
Sum of electronic and thermal Free Energies
-1074.324034
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4314
21.4397
37.7851
52.0657
65.0781
77.1516
92.0282
103.0752
115.2970
121.8166
182.8843
219.3738
246.4195
247.6392
257.4598
295.5653
307.7816
331.6881
371.4404
378.7926
413.6120
436.1176
479.8176
493.6709
560.6524
572.9699
633.3876
662.4093
674.2631
708.1646
720.9955
763.1575
765.0108
779.4999
819.1883
858.4406
874.0566
881.7559
889.8632
903.4661
906.8511
936.8958
952.8258
993.1355
1007.3797
1014.6265
1042.1457
1043.6611
1048.6244
1099.7951
1113.8738
1121.7974
1126.3084
1146.8528
1178.5047
1186.4682
1202.4769
1223.0726
1225.2897
1248.4559
1279.7474
1297.2421
1323.2670
1330.8774
1334.0938
1337.4864
1342.4351
1358.9722
1401.9807
1407.1013
1409.1829
1410.2023
1435.2757
1460.4938
1476.3595
1478.3480
1479.6157
1486.2810
1486.4864
1487.4775
1494.3738
1501.5239
1509.8796
1521.4641
1618.9042
1638.8313
1648.5300
3014.3293
3015.3468
3022.4105
3024.8427
3045.6782
3051.7838
3053.0647
3058.9150
3073.7541
3076.2740
3077.2096
3083.3585
3085.4213
3093.9808
3107.4901
3135.7519
3154.7830
3162.9202
3172.6576
3183.8229
3193.0593
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7345
-0.8348
-2.6040
3.8672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1553
-107.4586
-114.8533
2.2196
0.0409
-2.4792
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.60009120
Eh
Energy
Value
Units
HF
-1074.6000912
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7345
-0.8348
-2.6040
3.8672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1553
-107.4587
-114.8533
2.2196
0.0408
-2.4792
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.60009120
Eh
Energy
Value
Units
HF
-1074.6000912
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7345
-0.8348
-2.6040
3.8672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1553
-107.4587
-114.8533
2.2196
0.0408
-2.4792
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.65035910
Eh
Energy
Value
Units
HF
-1074.6503591
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7185
-0.8661
-2.5694
3.8396
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.2333
-107.3296
-114.5953
2.1858
-0.0661
-2.5011
Report data
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