GENERAL INFO

Title: /Reaction_Profile SF5_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479967
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: -897.403599445 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.2649 0.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7999 -38.7999 -35.5471 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -897.403599445 Eh
Zero-point correction 0.015443 Eh
Thermal correction to Energy 0.020857 Eh
Thermal correction to Enthalpy 0.021801 Eh
Thermal correction to Gibbs Free Energy -0.013210 Eh
Sum of electronic and zero-point Energies -897.388156 Eh
Sum of electronic and thermal Energies -897.382743 Eh
Sum of electronic and thermal Enthalpies -897.381799 Eh
Sum of electronic and thermal Free Energies -897.416810 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 0.2649 0.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7999 -38.7999 -35.5471 0.0000 -0.0000 -0.0000

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