GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500796
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: -1889.15450500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3610 0.3723 -8.6360 23.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1854 -128.3054 -160.8524 -2.5530 43.2428 -3.8885

JOB |

Energies

Energy Value Units
SCF Done: -1889.15450500 Eh
Zero-point correction 0.087697 Eh
Thermal correction to Energy 0.106597 Eh
Thermal correction to Enthalpy 0.107542 Eh
Thermal correction to Gibbs Free Energy 0.037629 Eh
Sum of electronic and zero-point Energies -1889.066808 Eh
Sum of electronic and thermal Energies -1889.047908 Eh
Sum of electronic and thermal Enthalpies -1889.046963 Eh
Sum of electronic and thermal Free Energies -1889.116876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3610 0.3723 -8.6360 23.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1854 -128.3054 -160.8524 -2.5530 43.2428 -3.8885

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