GENERAL INFO

Title: ch3cooch3-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35214
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O2S
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: -667.390932566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4781 -2.3200 -12.6913 13.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0315 -62.1452 -107.6128 -1.7404 -11.8768 3.5968

JOB |

Energies

Energy Value Units
SCF Done: -667.390932566 Eh
Zero-point correction 0.093796 Eh
Thermal correction to Energy 0.102311 Eh
Thermal correction to Enthalpy 0.103255 Eh
Thermal correction to Gibbs Free Energy 0.059113 Eh
Sum of electronic and zero-point Energies -667.297137 Eh
Sum of electronic and thermal Energies -667.288622 Eh
Sum of electronic and thermal Enthalpies -667.287678 Eh
Sum of electronic and thermal Free Energies -667.331820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4781 -2.3200 -12.6913 13.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0315 -62.1452 -107.6128 -1.7404 -11.8768 3.5968

Report data Creative Commons License
This HTML file Creative Commons License