GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33016
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClS
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: -938.468599455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4504 0.9379 0.0094 15.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0953 -44.1032 -46.5196 -8.0588 0.0016 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -938.468599455 Eh
Zero-point correction 0.076023 Eh
Thermal correction to Energy 0.083434 Eh
Thermal correction to Enthalpy 0.084378 Eh
Thermal correction to Gibbs Free Energy 0.041115 Eh
Sum of electronic and zero-point Energies -938.392576 Eh
Sum of electronic and thermal Energies -938.385165 Eh
Sum of electronic and thermal Enthalpies -938.384221 Eh
Sum of electronic and thermal Free Energies -938.427485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4504 0.9379 0.0094 15.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0953 -44.1032 -46.5196 -8.0588 0.0016 -0.0027

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