GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33316
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5O2S
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: -589.811222543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9157 -0.2141 -0.8132 1.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2299 -41.7982 -42.1925 5.7193 -19.6717 0.9316

JOB |

Energies

Energy Value Units
SCF Done: -589.811222543 Eh
Zero-point correction 0.059070 Eh
Thermal correction to Energy 0.066518 Eh
Thermal correction to Enthalpy 0.067462 Eh
Thermal correction to Gibbs Free Energy 0.026755 Eh
Sum of electronic and zero-point Energies -589.752153 Eh
Sum of electronic and thermal Energies -589.744704 Eh
Sum of electronic and thermal Enthalpies -589.743760 Eh
Sum of electronic and thermal Free Energies -589.784468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9157 -0.2141 -0.8132 1.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2299 -41.7982 -42.1925 5.7193 -19.6717 0.9316

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