GENERAL INFO

Title: /DCM/TS_DCM ch3Ts-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33367
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1829.95189214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5537 -0.1576 -10.8768 18.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8961 -154.2406 -193.5715 36.5348 21.2596 -3.2746

JOB |

Energies

Energy Value Units
SCF Done: -1829.95189214 Eh
Zero-point correction 0.300171 Eh
Thermal correction to Energy 0.323539 Eh
Thermal correction to Enthalpy 0.324483 Eh
Thermal correction to Gibbs Free Energy 0.244755 Eh
Sum of electronic and zero-point Energies -1829.651721 Eh
Sum of electronic and thermal Energies -1829.628353 Eh
Sum of electronic and thermal Enthalpies -1829.627409 Eh
Sum of electronic and thermal Free Energies -1829.707137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5537 -0.1576 -10.8768 18.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8961 -154.2406 -193.5715 36.5348 21.2596 -3.2746

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