GENERAL INFO

Title: /Water/TS_water ch3c6h5-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33443
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C14H15O3S
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

Full point group
Full point group C1 NOp 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: -1166.61171207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4055 11.9061 -0.4344 12.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0369 -123.0057 -121.9839 -0.5384 -6.0209 -0.2222

JOB |

Energies

Energy Value Units
SCF Done: -1166.61171207 Eh
Zero-point correction 0.255675 Eh
Thermal correction to Energy 0.273615 Eh
Thermal correction to Enthalpy 0.274560 Eh
Thermal correction to Gibbs Free Energy 0.206842 Eh
Sum of electronic and zero-point Energies -1166.356037 Eh
Sum of electronic and thermal Energies -1166.338097 Eh
Sum of electronic and thermal Enthalpies -1166.337152 Eh
Sum of electronic and thermal Free Energies -1166.404870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4055 11.9061 -0.4344 12.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0369 -123.0057 -121.9839 -0.5384 -6.0209 -0.2222

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