GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32491
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClS
Calculation type: Geometry optimization Minimum
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: -938.470585111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3382 2.4029 0.1035 13.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0513 -42.4367 -46.7642 -2.7736 4.3280 -0.5674

JOB |

Energies

Energy Value Units
SCF Done: -938.470585111 Eh
Zero-point correction 0.075844 Eh
Thermal correction to Energy 0.083390 Eh
Thermal correction to Enthalpy 0.084334 Eh
Thermal correction to Gibbs Free Energy 0.039567 Eh
Sum of electronic and zero-point Energies -938.394741 Eh
Sum of electronic and thermal Energies -938.387195 Eh
Sum of electronic and thermal Enthalpies -938.386251 Eh
Sum of electronic and thermal Free Energies -938.431018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3382 2.4029 0.1035 13.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0513 -42.4367 -46.7642 -2.7736 4.3280 -0.5674

Report data Creative Commons License
This HTML file Creative Commons License