GENERAL INFO

Title: /SO2Ph_CO2Bn_Comparison SF5_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315060
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

Full point group
Full point group C4V NOp 8

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: -897.404494084 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.3188 0.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9424 -38.9424 -35.4543 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -897.404494084 Eh
Zero-point correction 0.015113 Eh
Thermal correction to Energy 0.020585 Eh
Thermal correction to Enthalpy 0.021529 Eh
Thermal correction to Gibbs Free Energy -0.013574 Eh
Sum of electronic and zero-point Energies -897.389381 Eh
Sum of electronic and thermal Energies -897.383909 Eh
Sum of electronic and thermal Enthalpies -897.382965 Eh
Sum of electronic and thermal Free Energies -897.418068 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 0.3188 0.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9424 -38.9424 -35.4543 0.0000 0.0000 0.0000

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