GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3Ts-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32621
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10IO3S
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: -946.446908710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7074 -5.4945 -15.7240 17.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2492 -112.3029 -200.1582 -12.5771 13.5033 -5.5148

JOB |

Energies

Energy Value Units
SCF Done: -946.446908710 Eh
Zero-point correction 0.170181 Eh
Thermal correction to Energy 0.185017 Eh
Thermal correction to Enthalpy 0.185961 Eh
Thermal correction to Gibbs Free Energy 0.121978 Eh
Sum of electronic and zero-point Energies -946.276728 Eh
Sum of electronic and thermal Energies -946.261892 Eh
Sum of electronic and thermal Enthalpies -946.260948 Eh
Sum of electronic and thermal Free Energies -946.324931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7074 -5.4945 -15.7240 17.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2492 -112.3029 -200.1582 -12.5771 13.5033 -5.5148

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