GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32608
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H19NO3S
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: 0 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: -1109.39483718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0350 -0.2474 -6.6350 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5559 -99.5786 -80.3035 -1.1125 -11.7866 -7.2921

JOB |

Energies

Energy Value Units
SCF Done: -1109.39483718 Eh
Zero-point correction 0.291703 Eh
Thermal correction to Energy 0.311377 Eh
Thermal correction to Enthalpy 0.312322 Eh
Thermal correction to Gibbs Free Energy 0.238921 Eh
Sum of electronic and zero-point Energies -1109.103134 Eh
Sum of electronic and thermal Energies -1109.083460 Eh
Sum of electronic and thermal Enthalpies -1109.082516 Eh
Sum of electronic and thermal Free Energies -1109.155917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0350 -0.2474 -6.6350 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5559 -99.5786 -80.3035 -1.1125 -11.7866 -7.2921

Report data Creative Commons License
This HTML file Creative Commons License