GENERAL INFO

Title: /S8F/S8F_opt f8_1ts2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3331
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

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: -3706.86900773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9355 6.4782 2.1929 13.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3607 -185.9653 -175.1824 23.8237 19.5555 -10.8290

JOB |

Energies

Energy Value Units
SCF Done: -3706.86900773 Eh
Zero-point correction 0.134918 Eh
Thermal correction to Energy 0.157068 Eh
Thermal correction to Enthalpy 0.158013 Eh
Thermal correction to Gibbs Free Energy 0.075309 Eh
Sum of electronic and zero-point Energies -3706.734089 Eh
Sum of electronic and thermal Energies -3706.711939 Eh
Sum of electronic and thermal Enthalpies -3706.710995 Eh
Sum of electronic and thermal Free Energies -3706.793698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9355 6.4782 2.1929 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3607 -185.9653 -175.1824 23.8237 19.5555 -10.8290

Report data Creative Commons License
This HTML file Creative Commons License