GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32651
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -593.337119668

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3316 0.6400 -0.9161 9.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6217 -48.1563 -46.8223 5.6633 -4.6496 -0.4077

JOB |

Energies

Energy Value Units
SCF Done: -593.337119668
Zero-point correction 0.116676 Eh
Thermal correction to Energy 0.126382 Eh
Thermal correction to Enthalpy 0.127326 Eh
Thermal correction to Gibbs Free Energy 0.076832 Eh
Sum of electronic and zero-point Energies -593.220444 Eh
Sum of electronic and thermal Energies -593.210738 Eh
Sum of electronic and thermal Enthalpies -593.209794 Eh
Sum of electronic and thermal Free Energies -593.260287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3316 0.6400 -0.9161 9.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6217 -48.1563 -46.8223 5.6633 -4.6496 -0.4077

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