GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32614
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O3S2
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: -1373.12680337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0936 -1.8053 -12.1016 17.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1655 -113.9939 -179.1189 -10.6692 -11.8086 13.4802

JOB |

Energies

Energy Value Units
SCF Done: -1373.12680337 Eh
Zero-point correction 0.206899 Eh
Thermal correction to Energy 0.224427 Eh
Thermal correction to Enthalpy 0.225371 Eh
Thermal correction to Gibbs Free Energy 0.155365 Eh
Sum of electronic and zero-point Energies -1372.919904 Eh
Sum of electronic and thermal Energies -1372.902377 Eh
Sum of electronic and thermal Enthalpies -1372.901433 Eh
Sum of electronic and thermal Free Energies -1372.971439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0936 -1.8053 -12.1016 17.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1655 -113.9939 -179.1189 -10.6692 -11.8086 13.4802

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