GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32941
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5S2
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: -837.689104513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0603 1.1914 -0.0037 11.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1866 -40.8445 -44.6612 3.6758 -0.0060 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -837.689104513 Eh
Zero-point correction 0.052550 Eh
Thermal correction to Energy 0.060053 Eh
Thermal correction to Enthalpy 0.060997 Eh
Thermal correction to Gibbs Free Energy 0.019506 Eh
Sum of electronic and zero-point Energies -837.636555 Eh
Sum of electronic and thermal Energies -837.629052 Eh
Sum of electronic and thermal Enthalpies -837.628108 Eh
Sum of electronic and thermal Free Energies -837.669598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0603 1.1914 -0.0037 11.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1866 -40.8445 -44.6612 3.6758 -0.0060 -0.0002

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