GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500797
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C5HF10O4S
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: -1889.15139058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7864 -3.5483 -8.4456 28.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9602 -131.6363 -162.1637 18.5982 40.7157 -7.4047

JOB |

Energies

Energy Value Units
SCF Done: -1889.15139058 Eh
Zero-point correction 0.087586 Eh
Thermal correction to Energy 0.106335 Eh
Thermal correction to Enthalpy 0.107279 Eh
Thermal correction to Gibbs Free Energy 0.038927 Eh
Sum of electronic and zero-point Energies -1889.063804 Eh
Sum of electronic and thermal Energies -1889.045056 Eh
Sum of electronic and thermal Enthalpies -1889.044112 Eh
Sum of electronic and thermal Free Energies -1889.112464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7864 -3.5483 -8.4456 28.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9603 -131.6363 -162.1636 18.5983 40.7157 -7.4047

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