GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32515
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IS
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

Full point group
Full point group C1 NOp 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: -450.318975577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0967 1.2156 0.0000 6.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2468 -45.3287 -49.1997 5.9405 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -450.318975577 Eh
Zero-point correction 0.046132 Eh
Thermal correction to Energy 0.052295 Eh
Thermal correction to Enthalpy 0.053239 Eh
Thermal correction to Gibbs Free Energy 0.012276 Eh
Sum of electronic and zero-point Energies -450.272844 Eh
Sum of electronic and thermal Energies -450.266680 Eh
Sum of electronic and thermal Enthalpies -450.265736 Eh
Sum of electronic and thermal Free Energies -450.306699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0967 1.2156 0.0000 6.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2468 -45.3287 -49.1997 5.9405 0.0002 0.0000

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