GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3Ts-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32610
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: -1010.83698200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8883 1.4345 -13.6617 18.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8742 -95.6213 -166.8903 -8.8780 -6.4489 21.0043

JOB |

Energies

Energy Value Units
SCF Done: -1010.83698200 Eh
Zero-point correction 0.180059 Eh
Thermal correction to Energy 0.195733 Eh
Thermal correction to Enthalpy 0.196677 Eh
Thermal correction to Gibbs Free Energy 0.133974 Eh
Sum of electronic and zero-point Energies -1010.656923 Eh
Sum of electronic and thermal Energies -1010.641249 Eh
Sum of electronic and thermal Enthalpies -1010.640305 Eh
Sum of electronic and thermal Free Energies -1010.703008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8883 1.4345 -13.6617 18.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8742 -95.6213 -166.8903 -8.8780 -6.4489 21.0043

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