GENERAL INFO

Title: /S8F/S8F_opt f8_1ts5s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3327
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
Calculation type: Geometry optimization Minimum
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: -3706.91553975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2560 4.6645 -4.0358 12.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9666 -180.5285 -176.6824 2.3575 -7.6852 4.6224

JOB |

Energies

Energy Value Units
SCF Done: -3706.91152011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 8.3215 -4.4771 10.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1227 -188.4273 -175.2260 -4.2121 -6.9325 3.7386

JOB |

Energies

Energy Value Units
SCF Done: -3706.91152011 Eh
Zero-point correction 0.137498 Eh
Thermal correction to Energy 0.158699 Eh
Thermal correction to Enthalpy 0.159643 Eh
Thermal correction to Gibbs Free Energy 0.081482 Eh
Sum of electronic and zero-point Energies -3706.774022 Eh
Sum of electronic and thermal Energies -3706.752821 Eh
Sum of electronic and thermal Enthalpies -3706.751877 Eh
Sum of electronic and thermal Free Energies -3706.830038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 8.3215 -4.4771 10.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1227 -188.4273 -175.2260 -4.2121 -6.9326 3.7386

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