GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32844
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClS
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -899.103024496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7089 -0.1998 0.0016 9.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9207 -41.6207 -41.6437 0.5816 -0.0334 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -899.103024496 Eh
Zero-point correction 0.044285 Eh
Thermal correction to Energy 0.051424 Eh
Thermal correction to Enthalpy 0.052368 Eh
Thermal correction to Gibbs Free Energy 0.010610 Eh
Sum of electronic and zero-point Energies -899.058740 Eh
Sum of electronic and thermal Energies -899.051600 Eh
Sum of electronic and thermal Enthalpies -899.050656 Eh
Sum of electronic and thermal Free Energies -899.092414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7089 -0.1998 0.0016 9.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9207 -41.6207 -41.6437 0.5816 -0.0334 -0.0029

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