GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500851
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8HF14O7S
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2628.75707115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6010 -6.7899 -24.2715 30.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9850 -220.6601 -318.1482 35.4092 89.8598 -46.6893

JOB |

Energies

Energy Value Units
SCF Done: -2628.75707115 Eh
Zero-point correction 0.128866 Eh
Thermal correction to Energy 0.156792 Eh
Thermal correction to Enthalpy 0.157736 Eh
Thermal correction to Gibbs Free Energy 0.068491 Eh
Sum of electronic and zero-point Energies -2628.628205 Eh
Sum of electronic and thermal Energies -2628.600279 Eh
Sum of electronic and thermal Enthalpies -2628.599335 Eh
Sum of electronic and thermal Free Energies -2628.688580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6010 -6.7900 -24.2715 30.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9850 -220.6601 -318.1482 35.4092 89.8598 -46.6894

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