GENERAL INFO

Title: /Water/EG_LG_water Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32761
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H7O3S
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: -895.126503482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2472 -6.9185 0.1913 14.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7077 -85.8586 -86.3751 -17.8012 0.2716 0.4172

JOB |

Energies

Energy Value Units
SCF Done: -895.126503482 Eh
Zero-point correction 0.129952 Eh
Thermal correction to Energy 0.140075 Eh
Thermal correction to Enthalpy 0.141019 Eh
Thermal correction to Gibbs Free Energy 0.092502 Eh
Sum of electronic and zero-point Energies -894.996552 Eh
Sum of electronic and thermal Energies -894.986428 Eh
Sum of electronic and thermal Enthalpies -894.985484 Eh
Sum of electronic and thermal Free Energies -895.034001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2472 -6.9185 0.1913 14.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7077 -85.8586 -86.3751 -17.8012 0.2716 0.4172

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