GENERAL INFO

Title: /Water/TS_water ch3ph2-sch2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32321
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10PS
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: -860.018916765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4996 -0.2125 -1.0975 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3546 -68.8679 -54.7726 22.2174 -6.5681 1.6278

JOB |

Energies

Energy Value Units
SCF Done: -860.018916765 Eh
Zero-point correction 0.117504 Eh
Thermal correction to Energy 0.127192 Eh
Thermal correction to Enthalpy 0.128136 Eh
Thermal correction to Gibbs Free Energy 0.081561 Eh
Sum of electronic and zero-point Energies -859.901413 Eh
Sum of electronic and thermal Energies -859.891725 Eh
Sum of electronic and thermal Enthalpies -859.890781 Eh
Sum of electronic and thermal Free Energies -859.937356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4996 -0.2125 -1.0975 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3546 -68.8679 -54.7726 22.2174 -6.5681 1.6278

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