GENERAL INFO

Title: /Water/adducts_water/add_sch2ch3 ch3sch2ch3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32472
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -977.796138877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5316 2.5815 0.0382 13.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9239 -48.4864 -53.2708 -3.8000 4.4388 -0.5637

JOB |

Energies

Energy Value Units
SCF Done: -977.796138877 Eh
Zero-point correction 0.104456 Eh
Thermal correction to Energy 0.113333 Eh
Thermal correction to Enthalpy 0.114277 Eh
Thermal correction to Gibbs Free Energy 0.063727 Eh
Sum of electronic and zero-point Energies -977.691683 Eh
Sum of electronic and thermal Energies -977.682806 Eh
Sum of electronic and thermal Enthalpies -977.681862 Eh
Sum of electronic and thermal Free Energies -977.732412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5316 2.5815 0.0382 13.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9239 -48.4864 -53.2708 -3.8000 4.4388 -0.5637

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