GENERAL INFO

Title: /Water/TS_water ch3i-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32286
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10IO3S
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: -946.415609832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9009 -1.5567 -5.7716 13.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3374 -114.6931 -172.7988 -10.3467 -1.1874 18.9901

JOB |

Energies

Energy Value Units
SCF Done: -946.415609832 Eh
Zero-point correction 0.167500 Eh
Thermal correction to Energy 0.181981 Eh
Thermal correction to Enthalpy 0.182925 Eh
Thermal correction to Gibbs Free Energy 0.120426 Eh
Sum of electronic and zero-point Energies -946.248110 Eh
Sum of electronic and thermal Energies -946.233629 Eh
Sum of electronic and thermal Enthalpies -946.232685 Eh
Sum of electronic and thermal Free Energies -946.295184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9009 -1.5567 -5.7716 13.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3374 -114.6931 -172.7988 -10.3467 -1.1874 18.9901

Report data Creative Commons License
This HTML file Creative Commons License