GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500853
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C9HF14O8S
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: -2742.06543949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4211 -16.1378 -15.0525 33.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5232 -274.6198 -265.3641 88.8666 80.3367 -63.0787

JOB |

Energies

Energy Value Units
SCF Done: -2742.06543949 Eh
Zero-point correction 0.138381 Eh
Thermal correction to Energy 0.168372 Eh
Thermal correction to Enthalpy 0.169317 Eh
Thermal correction to Gibbs Free Energy 0.074325 Eh
Sum of electronic and zero-point Energies -2741.927059 Eh
Sum of electronic and thermal Energies -2741.897067 Eh
Sum of electronic and thermal Enthalpies -2741.896123 Eh
Sum of electronic and thermal Free Energies -2741.991115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4211 -16.1378 -15.0525 33.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5232 -274.6198 -265.3640 88.8666 80.3367 -63.0787

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