GENERAL INFO

Title: SF5_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: F5S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -897.404494392 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.3173 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9376 -38.9376 -35.4556 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -897.404494392 Eh
Zero-point correction 0.015124 Eh
Thermal correction to Energy 0.020594 Eh
Thermal correction to Enthalpy 0.021539 Eh
Thermal correction to Gibbs Free Energy -0.013561 Eh
Sum of electronic and zero-point Energies -897.389370 Eh
Sum of electronic and thermal Energies -897.383900 Eh
Sum of electronic and thermal Enthalpies -897.382956 Eh
Sum of electronic and thermal Free Energies -897.418055 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.3173 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9376 -38.9376 -35.4556 0.0000 -0.0000 -0.0000

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