GENERAL INFO

Title: /Water/TS_water ch3ph2-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32322
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8PS
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: -820.692783262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 0.1923 -0.3333 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0802 -55.6089 -49.3811 18.7392 -9.4590 2.8384

JOB |

Energies

Energy Value Units
SCF Done: -820.692783262 Eh
Zero-point correction 0.088714 Eh
Thermal correction to Energy 0.097303 Eh
Thermal correction to Enthalpy 0.098247 Eh
Thermal correction to Gibbs Free Energy 0.054646 Eh
Sum of electronic and zero-point Energies -820.604070 Eh
Sum of electronic and thermal Energies -820.595480 Eh
Sum of electronic and thermal Enthalpies -820.594536 Eh
Sum of electronic and thermal Free Energies -820.638138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 0.1923 -0.3333 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0802 -55.6089 -49.3811 18.7392 -9.4590 2.8384

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