GENERAL INFO

Title: ch3cooh-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35242
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O2S
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: -628.057997866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5414 -2.3774 -12.4038 13.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8739 -55.4470 -102.7567 -2.1253 -11.7752 3.9146

JOB |

Energies

Energy Value Units
SCF Done: -628.057997866 Eh
Zero-point correction 0.066170 Eh
Thermal correction to Energy 0.073890 Eh
Thermal correction to Enthalpy 0.074835 Eh
Thermal correction to Gibbs Free Energy 0.033142 Eh
Sum of electronic and zero-point Energies -627.991827 Eh
Sum of electronic and thermal Energies -627.984107 Eh
Sum of electronic and thermal Enthalpies -627.983163 Eh
Sum of electronic and thermal Free Energies -628.024856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5414 -2.3774 -12.4038 13.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8739 -55.4470 -102.7567 -2.1253 -11.7752 3.9146

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