GENERAL INFO

Title: /AB-DB Quinolones - Prulifloxacin -1 Quinolones - Prulifloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499911
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H19FN3O6S
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1925.46779286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.0598 -1.0234 -4.0622 40.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-501.7797 -210.0234 -190.0853 38.4510 35.7380 -6.7883

JOB |

Energies

Energy Value Units
SCF Done: -1925.46779286 Eh
Zero-point correction 0.384074 Eh
Thermal correction to Energy 0.412095 Eh
Thermal correction to Enthalpy 0.413039 Eh
Thermal correction to Gibbs Free Energy 0.323202 Eh
Sum of electronic and zero-point Energies -1925.083719 Eh
Sum of electronic and thermal Energies -1925.055698 Eh
Sum of electronic and thermal Enthalpies -1925.054754 Eh
Sum of electronic and thermal Free Energies -1925.144591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.0598 -1.0234 -4.0622 40.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-501.7801 -210.0236 -190.0853 38.4512 35.7379 -6.7882

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