GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500799
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C5F11O4S
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: -1988.42043413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9532 -4.0754 -7.4711 22.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7041 -137.3711 -160.4162 16.7437 33.8835 -4.6288

JOB |

Energies

Energy Value Units
SCF Done: -1988.42043413 Eh
Zero-point correction 0.078795 Eh
Thermal correction to Energy 0.098473 Eh
Thermal correction to Enthalpy 0.099418 Eh
Thermal correction to Gibbs Free Energy 0.027734 Eh
Sum of electronic and zero-point Energies -1988.341639 Eh
Sum of electronic and thermal Energies -1988.321961 Eh
Sum of electronic and thermal Enthalpies -1988.321017 Eh
Sum of electronic and thermal Free Energies -1988.392701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9531 -4.0754 -7.4711 22.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7041 -137.3711 -160.4162 16.7437 33.8834 -4.6288

Report data Creative Commons License
This HTML file Creative Commons License