GENERAL INFO

Title: ch3ph2-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66951
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5PS
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: -2 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: -780.894576618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4399 -41.0502 1.0982 41.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3247 -243.8861 -52.0585 -23.9862 0.0230 -3.1273

JOB |

Energies

Energy Value Units
SCF Done: -780.894576618 Eh
Zero-point correction 0.054650 Eh
Thermal correction to Energy 0.060010 Eh
Thermal correction to Enthalpy 0.060954 Eh
Thermal correction to Gibbs Free Energy 0.024451 Eh
Sum of electronic and zero-point Energies -780.839926 Eh
Sum of electronic and thermal Energies -780.834567 Eh
Sum of electronic and thermal Enthalpies -780.833622 Eh
Sum of electronic and thermal Free Energies -780.870125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4399 -41.0502 1.0982 41.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3247 -243.8861 -52.0585 -23.9862 0.0230 -3.1273

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