GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33363
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O3S2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1412.43393741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9460 11.0537 -9.1603 17.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0296 -124.9408 -140.2966 29.6130 -14.1362 -3.3060

JOB |

Energies

Energy Value Units
SCF Done: -1412.43393741 Eh
Zero-point correction 0.234017 Eh
Thermal correction to Energy 0.251971 Eh
Thermal correction to Enthalpy 0.252915 Eh
Thermal correction to Gibbs Free Energy 0.182919 Eh
Sum of electronic and zero-point Energies -1412.199921 Eh
Sum of electronic and thermal Energies -1412.181966 Eh
Sum of electronic and thermal Enthalpies -1412.181022 Eh
Sum of electronic and thermal Free Energies -1412.251018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9460 11.0537 -9.1603 17.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0296 -124.9408 -140.2966 29.6130 -14.1362 -3.3060

Report data Creative Commons License
This HTML file Creative Commons License