GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32668
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OS
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: -1 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: -514.718633385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3638 -1.6448 0.0061 10.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9986 -32.4690 -35.4101 -5.9194 -0.0126 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -514.718633385 Eh
Zero-point correction 0.057787 Eh
Thermal correction to Energy 0.065100 Eh
Thermal correction to Enthalpy 0.066045 Eh
Thermal correction to Gibbs Free Energy 0.024379 Eh
Sum of electronic and zero-point Energies -514.660847 Eh
Sum of electronic and thermal Energies -514.653533 Eh
Sum of electronic and thermal Enthalpies -514.652589 Eh
Sum of electronic and thermal Free Energies -514.694254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3638 -1.6448 0.0061 10.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9986 -32.4690 -35.4101 -5.9194 -0.0126 0.0017

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