GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32498
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
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: -554.034907280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0563 3.0138 0.1766 13.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2347 -35.3248 -39.1627 -0.5495 0.5195 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -554.034907280 Eh
Zero-point correction 0.085256 Eh
Thermal correction to Energy 0.093970 Eh
Thermal correction to Enthalpy 0.094914 Eh
Thermal correction to Gibbs Free Energy 0.050450 Eh
Sum of electronic and zero-point Energies -553.949651 Eh
Sum of electronic and thermal Energies -553.940937 Eh
Sum of electronic and thermal Enthalpies -553.939993 Eh
Sum of electronic and thermal Free Energies -553.984457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0563 3.0138 0.1766 13.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2347 -35.3248 -39.1627 -0.5495 0.5195 0.0327

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