GENERAL INFO

Title: /Water/TS_water ch3ph2-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32323
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6PS
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: -781.377005623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 -0.2029 -0.0734 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5915 -45.3936 -43.5884 14.0634 -12.1887 2.1551

JOB |

Energies

Energy Value Units
SCF Done: -781.377005623 Eh
Zero-point correction 0.058415 Eh
Thermal correction to Energy 0.065717 Eh
Thermal correction to Enthalpy 0.066661 Eh
Thermal correction to Gibbs Free Energy 0.027143 Eh
Sum of electronic and zero-point Energies -781.318590 Eh
Sum of electronic and thermal Energies -781.311288 Eh
Sum of electronic and thermal Enthalpies -781.310344 Eh
Sum of electronic and thermal Free Energies -781.349863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 -0.2029 -0.0734 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5915 -45.3936 -43.5884 14.0634 -12.1887 2.1551

Report data Creative Commons License
This HTML file Creative Commons License