GENERAL INFO

Title: ch3cooh-sch2ch3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35152
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: -706.707329398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7738 -1.7785 -13.9430 14.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0012 -70.7382 -119.8416 -2.7213 -9.0364 6.8772

JOB |

Energies

Energy Value Units
SCF Done: -706.707329398 Eh
Zero-point correction 0.125372 Eh
Thermal correction to Energy 0.135553 Eh
Thermal correction to Enthalpy 0.136497 Eh
Thermal correction to Gibbs Free Energy 0.087325 Eh
Sum of electronic and zero-point Energies -706.581958 Eh
Sum of electronic and thermal Energies -706.571777 Eh
Sum of electronic and thermal Enthalpies -706.570833 Eh
Sum of electronic and thermal Free Energies -706.620005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7738 -1.7785 -13.9430 14.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0012 -70.7382 -119.8416 -2.7213 -9.0364 6.8772

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