GENERAL INFO

Title: /DCM/TS_DCM ch3och3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33260
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -553.958626119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 -1.1868 1.0856 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9400 -42.5559 -38.3372 -8.6050 -2.4308 2.0205

JOB |

Energies

Energy Value Units
SCF Done: -553.958626119 Eh
Zero-point correction 0.082978 Eh
Thermal correction to Energy 0.090382 Eh
Thermal correction to Enthalpy 0.091326 Eh
Thermal correction to Gibbs Free Energy 0.051409 Eh
Sum of electronic and zero-point Energies -553.875648 Eh
Sum of electronic and thermal Energies -553.868244 Eh
Sum of electronic and thermal Enthalpies -553.867300 Eh
Sum of electronic and thermal Free Energies -553.907217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 -1.1868 1.0856 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9400 -42.5559 -38.3372 -8.6050 -2.4308 2.0205

Report data Creative Commons License
This HTML file Creative Commons License