GENERAL INFO

Title: ch3cooch3-sch3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35126
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -706.715051174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9273 -2.0104 -14.4150 15.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5067 -69.5965 -116.7264 -1.7783 -10.8983 4.4216

JOB |

Energies

Energy Value Units
SCF Done: -706.715051174 Eh
Zero-point correction 0.124212 Eh
Thermal correction to Energy 0.134900 Eh
Thermal correction to Enthalpy 0.135845 Eh
Thermal correction to Gibbs Free Energy 0.085026 Eh
Sum of electronic and zero-point Energies -706.590839 Eh
Sum of electronic and thermal Energies -706.580151 Eh
Sum of electronic and thermal Enthalpies -706.579207 Eh
Sum of electronic and thermal Free Energies -706.630025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9273 -2.0104 -14.4150 15.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5067 -69.5965 -116.7264 -1.7783 -10.8983 4.4216

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