GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32663
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O4S
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: -1010.89373403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1800 -0.7630 -4.9780 7.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6952 -88.3641 -104.3658 -7.4820 1.8514 0.3541

JOB |

Energies

Energy Value Units
SCF Done: -1010.89373403 Eh
Zero-point correction 0.181854 Eh
Thermal correction to Energy 0.197465 Eh
Thermal correction to Enthalpy 0.198409 Eh
Thermal correction to Gibbs Free Energy 0.133144 Eh
Sum of electronic and zero-point Energies -1010.711880 Eh
Sum of electronic and thermal Energies -1010.696269 Eh
Sum of electronic and thermal Enthalpies -1010.695325 Eh
Sum of electronic and thermal Free Energies -1010.760590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1800 -0.7630 -4.9780 7.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6952 -88.3641 -104.3658 -7.4820 1.8514 0.3541

Report data Creative Commons License
This HTML file Creative Commons License