GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500852
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C11HF20O8S
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: -3417.58803395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4011 -24.8354 -22.6006 39.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1471 -384.8265 -361.7623 105.4091 112.8014 -118.3331

JOB |

Energies

Energy Value Units
SCF Done: -3417.58803395 Eh
Zero-point correction 0.169306 Eh
Thermal correction to Energy 0.206698 Eh
Thermal correction to Enthalpy 0.207642 Eh
Thermal correction to Gibbs Free Energy 0.096465 Eh
Sum of electronic and zero-point Energies -3417.418728 Eh
Sum of electronic and thermal Energies -3417.381336 Eh
Sum of electronic and thermal Enthalpies -3417.380392 Eh
Sum of electronic and thermal Free Energies -3417.491569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4011 -24.8354 -22.6006 39.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1471 -384.8265 -361.7623 105.4091 112.8014 -118.3331

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