GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33014
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IS
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: -489.638131010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4006 1.5506 -0.0000 8.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2199 -53.4944 -55.4566 -8.9158 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -489.638131010 Eh
Zero-point correction 0.075893 Eh
Thermal correction to Energy 0.083404 Eh
Thermal correction to Enthalpy 0.084348 Eh
Thermal correction to Gibbs Free Energy 0.038848 Eh
Sum of electronic and zero-point Energies -489.562238 Eh
Sum of electronic and thermal Energies -489.554727 Eh
Sum of electronic and thermal Enthalpies -489.553783 Eh
Sum of electronic and thermal Free Energies -489.599283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4006 1.5506 -0.0000 8.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2199 -53.4944 -55.4566 -8.9158 0.0001 0.0000

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