GENERAL INFO

Title: /Water/TS_water ch3ash2-sch3-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32404
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8AsS
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: -2715.20098604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 0.7418 -0.7850 1.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4713 -59.8037 -54.0496 18.1079 -8.6101 2.2431

JOB |

Energies

Energy Value Units
SCF Done: -2715.20098604 Eh
Zero-point correction 0.086798 Eh
Thermal correction to Energy 0.095654 Eh
Thermal correction to Enthalpy 0.096599 Eh
Thermal correction to Gibbs Free Energy 0.051207 Eh
Sum of electronic and zero-point Energies -2715.114188 Eh
Sum of electronic and thermal Energies -2715.105332 Eh
Sum of electronic and thermal Enthalpies -2715.104388 Eh
Sum of electronic and thermal Free Energies -2715.149779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 0.7418 -0.7850 1.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4713 -59.8038 -54.0496 18.1079 -8.6101 2.2431

Report data Creative Commons License
This HTML file Creative Commons License