GENERAL INFO

Title: /Water/TS_water ch3ash2-oTs-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32401
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12AsO3S
Calculation type: Geometry optimization TS
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: -3172.02923704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5814 -1.1569 3.5244 11.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8151 -119.4783 -106.1014 5.3290 11.1955 -12.3851

JOB |

Energies

Energy Value Units
SCF Done: -3172.02923704 Eh
Zero-point correction 0.180410 Eh
Thermal correction to Energy 0.196802 Eh
Thermal correction to Enthalpy 0.197746 Eh
Thermal correction to Gibbs Free Energy 0.132086 Eh
Sum of electronic and zero-point Energies -3171.848828 Eh
Sum of electronic and thermal Energies -3171.832435 Eh
Sum of electronic and thermal Enthalpies -3171.831491 Eh
Sum of electronic and thermal Free Energies -3171.897151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5814 -1.1569 3.5244 11.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8151 -119.4783 -106.1014 5.3290 11.1955 -12.3851

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