GENERAL INFO

Title: /S2F/SF2_opt f2_1ts1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3392
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
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: -1317.83678992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1758 -2.5658 1.7314 8.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4094 -116.2331 -87.8362 1.4232 -3.4342 1.3652

JOB |

Energies

Energy Value Units
SCF Done: -1317.83678992 Eh
Zero-point correction 0.125796 Eh
Thermal correction to Energy 0.137868 Eh
Thermal correction to Enthalpy 0.138813 Eh
Thermal correction to Gibbs Free Energy 0.084763 Eh
Sum of electronic and zero-point Energies -1317.710994 Eh
Sum of electronic and thermal Energies -1317.698921 Eh
Sum of electronic and thermal Enthalpies -1317.697977 Eh
Sum of electronic and thermal Free Energies -1317.752027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1758 -2.5658 1.7314 8.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4094 -116.2331 -87.8362 1.4232 -3.4342 1.3652

Report data Creative Commons License
This HTML file Creative Commons License