GENERAL INFO

Title: /Water/TS_water ch3Ts-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33446
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C15H17O6S2
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: -1829.97082764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3577 -1.1270 -12.2913 20.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2752 -151.5276 -196.0130 43.7709 25.0815 -4.3592

JOB |

Energies

Energy Value Units
SCF Done: -1829.97082764 Eh
Zero-point correction 0.300046 Eh
Thermal correction to Energy 0.323343 Eh
Thermal correction to Enthalpy 0.324288 Eh
Thermal correction to Gibbs Free Energy 0.245121 Eh
Sum of electronic and zero-point Energies -1829.670782 Eh
Sum of electronic and thermal Energies -1829.647484 Eh
Sum of electronic and thermal Enthalpies -1829.646540 Eh
Sum of electronic and thermal Free Energies -1829.725707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3577 -1.1270 -12.2913 20.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2752 -151.5276 -196.0130 43.7709 25.0815 -4.3592

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