GENERAL INFO

Title: /Water/TS_water ch3hcooo-sch2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33433
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O3S
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: -781.854622399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7927 -2.3764 1.9021 9.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7034 -68.5348 -66.3955 8.4338 13.2080 -3.8111

JOB |

Energies

Energy Value Units
SCF Done: -781.854622399 Eh
Zero-point correction 0.128707 Eh
Thermal correction to Energy 0.139792 Eh
Thermal correction to Enthalpy 0.140736 Eh
Thermal correction to Gibbs Free Energy 0.089342 Eh
Sum of electronic and zero-point Energies -781.725916 Eh
Sum of electronic and thermal Energies -781.714830 Eh
Sum of electronic and thermal Enthalpies -781.713886 Eh
Sum of electronic and thermal Free Energies -781.765281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7927 -2.3764 1.9021 9.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7034 -68.5348 -66.3955 8.4338 13.2080 -3.8111

Report data Creative Commons License
This HTML file Creative Commons License