GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32783
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4S
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: -438.741485075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8045 1.2432 0.0001 2.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4500 -19.4844 -23.2073 1.6787 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -438.741485075 Eh
Zero-point correction 0.045795 Eh
Thermal correction to Energy 0.049404 Eh
Thermal correction to Enthalpy 0.050349 Eh
Thermal correction to Gibbs Free Energy 0.021554 Eh
Sum of electronic and zero-point Energies -438.695690 Eh
Sum of electronic and thermal Energies -438.692081 Eh
Sum of electronic and thermal Enthalpies -438.691137 Eh
Sum of electronic and thermal Free Energies -438.719931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8045 1.2432 0.0001 2.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4500 -19.4844 -23.2073 1.6787 0.0001 0.0002

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