GENERAL INFO

Title: /DCM/TS_DCM ch3och2ch3-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33360
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O4S
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: -1089.43286264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9907 -0.5415 -7.9186 14.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0430 -111.0524 -164.5829 -7.5168 -9.3197 14.9274

JOB |

Energies

Energy Value Units
SCF Done: -1089.43286264 Eh
Zero-point correction 0.235597 Eh
Thermal correction to Energy 0.252735 Eh
Thermal correction to Enthalpy 0.253680 Eh
Thermal correction to Gibbs Free Energy 0.187575 Eh
Sum of electronic and zero-point Energies -1089.197266 Eh
Sum of electronic and thermal Energies -1089.180127 Eh
Sum of electronic and thermal Enthalpies -1089.179183 Eh
Sum of electronic and thermal Free Energies -1089.245288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9907 -0.5415 -7.9186 14.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0430 -111.0524 -164.5829 -7.5168 -9.3197 14.9274

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