GENERAL INFO

Title: /AB-DB Phenicols - Florfenicol 0 Phenicols - Florfenicol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500313
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H14Cl2FNO4S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2239.75240756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3114 -6.0365 -0.3260 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9578 -146.3972 -136.9240 3.7895 -36.8185 -5.7499

JOB |

Energies

Energy Value Units
SCF Done: -2239.75240756 Eh
Zero-point correction 0.257814 Eh
Thermal correction to Energy 0.279791 Eh
Thermal correction to Enthalpy 0.280735 Eh
Thermal correction to Gibbs Free Energy 0.201711 Eh
Sum of electronic and zero-point Energies -2239.494594 Eh
Sum of electronic and thermal Energies -2239.472616 Eh
Sum of electronic and thermal Enthalpies -2239.471672 Eh
Sum of electronic and thermal Free Energies -2239.550697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3114 -6.0365 -0.3260 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9578 -146.3972 -136.9240 3.7895 -36.8185 -5.7499

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