GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32499
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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: -593.335662344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5875 1.9164 -0.7724 9.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3304 -41.7156 -45.8492 -5.8011 -2.5642 0.2268

JOB |

Energies

Energy Value Units
SCF Done: -593.335662344 Eh
Zero-point correction 0.114395 Eh
Thermal correction to Energy 0.124268 Eh
Thermal correction to Enthalpy 0.125212 Eh
Thermal correction to Gibbs Free Energy 0.075900 Eh
Sum of electronic and zero-point Energies -593.221267 Eh
Sum of electronic and thermal Energies -593.211394 Eh
Sum of electronic and thermal Enthalpies -593.210450 Eh
Sum of electronic and thermal Free Energies -593.259763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5875 1.9164 -0.7724 9.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3304 -41.7156 -45.8492 -5.8011 -2.5642 0.2268

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