GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33314
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2S
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: -668.455941136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7687 -1.0094 -1.5068 2.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6689 -58.5451 -55.3351 13.6286 -14.8902 2.5380

JOB |

Energies

Energy Value Units
SCF Done: -668.455941136 Eh
Zero-point correction 0.118205 Eh
Thermal correction to Energy 0.127974 Eh
Thermal correction to Enthalpy 0.128919 Eh
Thermal correction to Gibbs Free Energy 0.082067 Eh
Sum of electronic and zero-point Energies -668.337736 Eh
Sum of electronic and thermal Energies -668.327967 Eh
Sum of electronic and thermal Enthalpies -668.327023 Eh
Sum of electronic and thermal Free Energies -668.373875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7687 -1.0094 -1.5067 2.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6689 -58.5451 -55.3351 13.6286 -14.8902 2.5380

Report data Creative Commons License
This HTML file Creative Commons License