GENERAL INFO

Title: ch3cooch3-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35211
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -746.033397930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0990 -1.6289 -13.2825 13.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5310 -76.5706 -122.2677 -2.2839 -9.5113 6.4787

JOB |

Energies

Energy Value Units
SCF Done: -746.033397930 Eh
Zero-point correction 0.152963 Eh
Thermal correction to Energy 0.164826 Eh
Thermal correction to Enthalpy 0.165770 Eh
Thermal correction to Gibbs Free Energy 0.111741 Eh
Sum of electronic and zero-point Energies -745.880435 Eh
Sum of electronic and thermal Energies -745.868572 Eh
Sum of electronic and thermal Enthalpies -745.867628 Eh
Sum of electronic and thermal Free Energies -745.921657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0990 -1.6289 -13.2825 13.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5310 -76.5706 -122.2677 -2.2839 -9.5113 6.4787

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