GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32619
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C14H15O3S
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: -1166.61856097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 0.5588 -25.4901 25.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7336 -142.6243 -178.2972 0.6857 -20.9842 24.8726

JOB |

Energies

Energy Value Units
SCF Done: -1166.61856097 Eh
Zero-point correction 0.256855 Eh
Thermal correction to Energy 0.275778 Eh
Thermal correction to Enthalpy 0.276722 Eh
Thermal correction to Gibbs Free Energy 0.202910 Eh
Sum of electronic and zero-point Energies -1166.361706 Eh
Sum of electronic and thermal Energies -1166.342783 Eh
Sum of electronic and thermal Enthalpies -1166.341839 Eh
Sum of electronic and thermal Free Energies -1166.415651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 0.5588 -25.4901 25.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7336 -142.6243 -178.2972 0.6857 -20.9842 24.8726

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