GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32543
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NS
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: 0 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: -652.576157265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5965 22.0823 -0.8171 22.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0893 -164.6985 -54.8502 22.0355 -0.8438 4.1962

JOB |

Energies

Energy Value Units
SCF Done: -652.576157265 Eh
Zero-point correction 0.202034 Eh
Thermal correction to Energy 0.213632 Eh
Thermal correction to Enthalpy 0.214576 Eh
Thermal correction to Gibbs Free Energy 0.161418 Eh
Sum of electronic and zero-point Energies -652.374123 Eh
Sum of electronic and thermal Energies -652.362526 Eh
Sum of electronic and thermal Enthalpies -652.361581 Eh
Sum of electronic and thermal Free Energies -652.414739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5965 22.0823 -0.8171 22.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0893 -164.6985 -54.8502 22.0355 -0.8438 4.1962

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