GENERAL INFO

Title: ch3s-_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66912
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3S
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -438.254321709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -6.8572 6.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7109 -27.7116 -34.1103 0.0000 0.0000 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -438.254321709 Eh
Zero-point correction 0.036377 Eh
Thermal correction to Energy 0.039442 Eh
Thermal correction to Enthalpy 0.040386 Eh
Thermal correction to Gibbs Free Energy 0.012752 Eh
Sum of electronic and zero-point Energies -438.217945 Eh
Sum of electronic and thermal Energies -438.214880 Eh
Sum of electronic and thermal Enthalpies -438.213936 Eh
Sum of electronic and thermal Free Energies -438.241570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -6.8572 6.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7109 -27.7115 -34.1103 0.0000 0.0000 -0.0018

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