GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32615
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O3S2
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: -1412.45282216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0654 -1.3935 -12.0193 17.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0979 -121.7920 -186.3593 -9.8290 -12.0413 15.6834

JOB |

Energies

Energy Value Units
SCF Done: -1412.45282216 Eh
Zero-point correction 0.235637 Eh
Thermal correction to Energy 0.254259 Eh
Thermal correction to Enthalpy 0.255203 Eh
Thermal correction to Gibbs Free Energy 0.181788 Eh
Sum of electronic and zero-point Energies -1412.217185 Eh
Sum of electronic and thermal Energies -1412.198563 Eh
Sum of electronic and thermal Enthalpies -1412.197619 Eh
Sum of electronic and thermal Free Energies -1412.271035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0654 -1.3935 -12.0193 17.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0979 -121.7920 -186.3593 -9.8290 -12.0413 15.6834

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