GENERAL INFO

Title: /Reactant_Common_Intermediates SF5Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315033
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: ClF5S
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1356.65665357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.6884 0.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7815 -50.7815 -48.4914 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1356.65665357 Eh
Zero-point correction 0.019416 Eh
Thermal correction to Energy 0.025588 Eh
Thermal correction to Enthalpy 0.026533 Eh
Thermal correction to Gibbs Free Energy -0.011323 Eh
Sum of electronic and zero-point Energies -1356.637237 Eh
Sum of electronic and thermal Energies -1356.631065 Eh
Sum of electronic and thermal Enthalpies -1356.630121 Eh
Sum of electronic and thermal Free Energies -1356.667977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.6884 0.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7815 -50.7815 -48.4914 -0.0000 -0.0000 0.0000

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