GENERAL INFO

Title: /S8F/S8F_opt ts_f8_newts3oa_3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3341
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
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: -1 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: -3706.91093506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6384 -11.1413 -3.4155 15.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1000 -181.4459 -180.3103 9.3954 16.8481 -3.3491

JOB |

Energies

Energy Value Units
SCF Done: -3706.91093506 Eh
Zero-point correction 0.136222 Eh
Thermal correction to Energy 0.158556 Eh
Thermal correction to Enthalpy 0.159500 Eh
Thermal correction to Gibbs Free Energy 0.078107 Eh
Sum of electronic and zero-point Energies -3706.774714 Eh
Sum of electronic and thermal Energies -3706.752379 Eh
Sum of electronic and thermal Enthalpies -3706.751435 Eh
Sum of electronic and thermal Free Energies -3706.832828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6384 -11.1413 -3.4155 15.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1000 -181.4459 -180.3103 9.3954 16.8481 -3.3491

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