GENERAL INFO

Title: SF4CF3_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322430
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CF7S
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

JOB |

Energies

Energy Value Units
SCF Done: -1135.22420194 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 -0.0025 0.1364 0.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5794 -55.2937 -55.2696 -0.0865 0.3639 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1135.22420194 Eh
Zero-point correction 0.026978 Eh
Thermal correction to Energy 0.035495 Eh
Thermal correction to Enthalpy 0.036439 Eh
Thermal correction to Gibbs Free Energy -0.008276 Eh
Sum of electronic and zero-point Energies -1135.197224 Eh
Sum of electronic and thermal Energies -1135.188707 Eh
Sum of electronic and thermal Enthalpies -1135.187763 Eh
Sum of electronic and thermal Free Energies -1135.232478 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 -0.0025 0.1364 0.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5794 -55.2937 -55.2696 -0.0865 0.3639 0.0110

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