GENERAL INFO

Title: /Water/TS_water ch3ash2-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32345
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5AsF3O3S
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: -3238.71769544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0554 -0.1167 0.7770 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9737 -131.8343 -86.6738 30.2031 -1.8222 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -3238.71769544 Eh
Zero-point correction 0.076403 Eh
Thermal correction to Energy 0.090261 Eh
Thermal correction to Enthalpy 0.091205 Eh
Thermal correction to Gibbs Free Energy 0.031147 Eh
Sum of electronic and zero-point Energies -3238.641293 Eh
Sum of electronic and thermal Energies -3238.627434 Eh
Sum of electronic and thermal Enthalpies -3238.626490 Eh
Sum of electronic and thermal Free Energies -3238.686549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0554 -0.1167 0.7770 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9737 -131.8343 -86.6738 30.2031 -1.8222 0.0377

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