GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32786
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -517.394435165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 2.3271 0.0000 2.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2039 -35.6218 -35.8146 -0.5637 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -517.394435165 Eh
Zero-point correction 0.104285 Eh
Thermal correction to Energy 0.110446 Eh
Thermal correction to Enthalpy 0.111390 Eh
Thermal correction to Gibbs Free Energy 0.074806 Eh
Sum of electronic and zero-point Energies -517.290150 Eh
Sum of electronic and thermal Energies -517.283989 Eh
Sum of electronic and thermal Enthalpies -517.283045 Eh
Sum of electronic and thermal Free Energies -517.319629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 2.3271 0.0000 2.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2039 -35.6218 -35.8146 -0.5637 -0.0001 0.0000

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