GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-oTs_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32642
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O4S
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: -1050.21062286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.9393 -5.2861 -9.6158 31.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3635 -107.2683 -92.8277 -36.5148 -44.4779 -1.7854

JOB |

Energies

Energy Value Units
SCF Done: -1050.21062286 Eh
Zero-point correction 0.211061 Eh
Thermal correction to Energy 0.227226 Eh
Thermal correction to Enthalpy 0.228170 Eh
Thermal correction to Gibbs Free Energy 0.164696 Eh
Sum of electronic and zero-point Energies -1049.999561 Eh
Sum of electronic and thermal Energies -1049.983397 Eh
Sum of electronic and thermal Enthalpies -1049.982452 Eh
Sum of electronic and thermal Free Energies -1050.045927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.9393 -5.2861 -9.6158 31.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3635 -107.2683 -92.8277 -36.5148 -44.4779 -1.7854

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