GENERAL INFO

Title: /S9/S9_opt s9_ts2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3282
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS9
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4005.40155354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6706 -2.0942 2.7805 10.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9606 -221.2874 -193.9135 71.4029 18.3081 -8.7633

JOB |

Energies

Energy Value Units
SCF Done: -4005.40155354 Eh
Zero-point correction 0.133873 Eh
Thermal correction to Energy 0.156392 Eh
Thermal correction to Enthalpy 0.157336 Eh
Thermal correction to Gibbs Free Energy 0.073790 Eh
Sum of electronic and zero-point Energies -4005.267681 Eh
Sum of electronic and thermal Energies -4005.245162 Eh
Sum of electronic and thermal Enthalpies -4005.244218 Eh
Sum of electronic and thermal Free Energies -4005.327763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6706 -2.0942 2.7805 10.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9606 -221.2874 -193.9135 71.4029 18.3081 -8.7633

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