GENERAL INFO

Title: /Reaction_Profile SF5Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479966
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: ClF5S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1357.64136675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.4246 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3296 -50.3296 -48.3485 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1357.64136675 Eh
Zero-point correction 0.019261 Eh
Thermal correction to Energy 0.025389 Eh
Thermal correction to Enthalpy 0.026333 Eh
Thermal correction to Gibbs Free Energy -0.010086 Eh
Sum of electronic and zero-point Energies -1357.622105 Eh
Sum of electronic and thermal Energies -1357.615978 Eh
Sum of electronic and thermal Enthalpies -1357.615033 Eh
Sum of electronic and thermal Free Energies -1357.651453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.4246 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3296 -50.3296 -48.3485 -0.0000 0.0000 -0.0000

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