GENERAL INFO

Title: /S9/S9_opt ts_2_s9_ts3oa_5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3278
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] (calculation did not converge)

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: -4005.44412527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.8037 -1.4113 6.5673 26.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1507 -215.0241 -192.5068 -23.9494 -11.8559 -7.1889

JOB |

Energies

Energy Value Units
SCF Done: -4005.44412527 Eh
Zero-point correction 0.135354 Eh
Thermal correction to Energy 0.158131 Eh
Thermal correction to Enthalpy 0.159075 Eh
Thermal correction to Gibbs Free Energy 0.075751 Eh
Sum of electronic and zero-point Energies -4005.308771 Eh
Sum of electronic and thermal Energies -4005.285994 Eh
Sum of electronic and thermal Enthalpies -4005.285050 Eh
Sum of electronic and thermal Free Energies -4005.368374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.8037 -1.4113 6.5673 26.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1507 -215.0241 -192.5068 -23.9494 -11.8559 -7.1889

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