GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-oTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33300
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12O3PS
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: -1277.51306906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5049 -1.4948 3.1504 9.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9671 -119.8499 -101.6823 10.6611 9.7173 -11.1700

JOB |

Energies

Energy Value Units
SCF Done: -1277.51306906 Eh
Zero-point correction 0.182478 Eh
Thermal correction to Energy 0.198436 Eh
Thermal correction to Enthalpy 0.199380 Eh
Thermal correction to Gibbs Free Energy 0.135703 Eh
Sum of electronic and zero-point Energies -1277.330591 Eh
Sum of electronic and thermal Energies -1277.314633 Eh
Sum of electronic and thermal Enthalpies -1277.313689 Eh
Sum of electronic and thermal Free Energies -1277.377366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5049 -1.4948 3.1504 9.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9671 -119.8499 -101.6823 10.6611 9.7173 -11.1700

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