GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32831
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClS
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: -977.739118967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8330 2.5153 -0.2609 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2934 -57.3242 -54.6095 3.1258 -0.8286 0.1209

JOB |

Energies

Energy Value Units
SCF Done: -977.739118967 Eh
Zero-point correction 0.103769 Eh
Thermal correction to Energy 0.112972 Eh
Thermal correction to Enthalpy 0.113916 Eh
Thermal correction to Gibbs Free Energy 0.065265 Eh
Sum of electronic and zero-point Energies -977.635350 Eh
Sum of electronic and thermal Energies -977.626147 Eh
Sum of electronic and thermal Enthalpies -977.625203 Eh
Sum of electronic and thermal Free Energies -977.673854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8330 2.5153 -0.2609 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2934 -57.3242 -54.6095 3.1258 -0.8286 0.1209

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