GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32743
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -438.737469072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8699 -1.2959 0.0001 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4371 -19.4612 -23.2309 1.7100 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -438.737469072 Eh
Zero-point correction 0.045803 Eh
Thermal correction to Energy 0.049413 Eh
Thermal correction to Enthalpy 0.050357 Eh
Thermal correction to Gibbs Free Energy 0.021563 Eh
Sum of electronic and zero-point Energies -438.691666 Eh
Sum of electronic and thermal Energies -438.688056 Eh
Sum of electronic and thermal Enthalpies -438.687112 Eh
Sum of electronic and thermal Free Energies -438.715906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8699 -1.2959 0.0001 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4371 -19.4612 -23.2309 1.7100 -0.0001 -0.0002

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