GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32682
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: -450.268447827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9131 0.1425 -0.0135 16.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9104 -50.0109 -50.0163 0.5873 -0.1065 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -450.268447827 Eh
Zero-point correction 0.043003 Eh
Thermal correction to Energy 0.050311 Eh
Thermal correction to Enthalpy 0.051255 Eh
Thermal correction to Gibbs Free Energy 0.006665 Eh
Sum of electronic and zero-point Energies -450.225445 Eh
Sum of electronic and thermal Energies -450.218137 Eh
Sum of electronic and thermal Enthalpies -450.217192 Eh
Sum of electronic and thermal Free Energies -450.261783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9131 0.1425 -0.0135 16.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9104 -50.0109 -50.0163 0.5873 -0.1065 -0.0003

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