GENERAL INFO

Title: ch3cooh-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35240
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O2S
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: -667.373235629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1089 -1.9075 -12.9426 13.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2875 -62.2848 -110.2312 -1.3420 -9.8695 5.5013

JOB |

Energies

Energy Value Units
SCF Done: -667.373235629 Eh
Zero-point correction 0.096508 Eh
Thermal correction to Energy 0.105569 Eh
Thermal correction to Enthalpy 0.106513 Eh
Thermal correction to Gibbs Free Energy 0.060569 Eh
Sum of electronic and zero-point Energies -667.276728 Eh
Sum of electronic and thermal Energies -667.267667 Eh
Sum of electronic and thermal Enthalpies -667.266722 Eh
Sum of electronic and thermal Free Energies -667.312666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1089 -1.9075 -12.9426 13.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2875 -62.2848 -110.2312 -1.3420 -9.8695 5.5013

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