GENERAL INFO

Title: ch3cooch3-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35212
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O2S
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: -706.706418884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1296 -1.8501 -13.2512 14.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5562 -69.0376 -114.9974 -1.4636 -10.0160 5.0978

JOB |

Energies

Energy Value Units
SCF Done: -706.706418884 Eh
Zero-point correction 0.124092 Eh
Thermal correction to Energy 0.134874 Eh
Thermal correction to Enthalpy 0.135819 Eh
Thermal correction to Gibbs Free Energy 0.084300 Eh
Sum of electronic and zero-point Energies -706.582326 Eh
Sum of electronic and thermal Energies -706.571544 Eh
Sum of electronic and thermal Enthalpies -706.570600 Eh
Sum of electronic and thermal Free Energies -706.622119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1296 -1.8501 -13.2512 14.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5562 -69.0376 -114.9974 -1.4636 -10.0159 5.0978

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