GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32872
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -450.262541515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8018 -0.9147 0.0589 16.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4948 -49.7880 -50.0436 3.8065 -0.4918 -0.0423

JOB |

Energies

Energy Value Units
SCF Done: -450.262541515 Eh
Zero-point correction 0.043055 Eh
Thermal correction to Energy 0.050307 Eh
Thermal correction to Enthalpy 0.051252 Eh
Thermal correction to Gibbs Free Energy 0.007621 Eh
Sum of electronic and zero-point Energies -450.219487 Eh
Sum of electronic and thermal Energies -450.212234 Eh
Sum of electronic and thermal Enthalpies -450.211290 Eh
Sum of electronic and thermal Free Energies -450.254921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8018 -0.9147 0.0589 16.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4948 -49.7880 -50.0436 3.8065 -0.4918 -0.0423

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