GENERAL INFO

Title: SF5_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305494
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: F5S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -896.585999305 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.6386 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3445 -39.3445 -35.3615 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -896.585999305 Eh
Zero-point correction 0.015399 Eh
Thermal correction to Energy 0.020880 Eh
Thermal correction to Enthalpy 0.021824 Eh
Thermal correction to Gibbs Free Energy -0.014667 Eh
Sum of electronic and zero-point Energies -896.570601 Eh
Sum of electronic and thermal Energies -896.565120 Eh
Sum of electronic and thermal Enthalpies -896.564176 Eh
Sum of electronic and thermal Free Energies -896.600667 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.6386 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3445 -39.3445 -35.3615 0.0000 0.0000 0.0000

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