GENERAL INFO

Title: ch3cooch3-sch2ch3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35125
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H11O2S
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: -746.040593298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6361 -1.3066 -14.3125 14.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1054 -77.1487 -122.5492 -1.6987 -8.7886 7.1902

JOB |

Energies

Energy Value Units
SCF Done: -746.040593298 Eh
Zero-point correction 0.152979 Eh
Thermal correction to Energy 0.164806 Eh
Thermal correction to Enthalpy 0.165750 Eh
Thermal correction to Gibbs Free Energy 0.111899 Eh
Sum of electronic and zero-point Energies -745.887614 Eh
Sum of electronic and thermal Energies -745.875787 Eh
Sum of electronic and thermal Enthalpies -745.874843 Eh
Sum of electronic and thermal Free Energies -745.928695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6361 -1.3066 -14.3125 14.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1054 -77.1487 -122.5492 -1.6987 -8.7886 7.1902

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