GENERAL INFO

Title: /AB-DB Quinolones - Rufloxacin 0 Quinolones - Rufloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499819
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18FN3O3S
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: -1546.63046888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.9858 -12.5587 -1.4170 54.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6920 -154.0852 -140.1746 -32.7602 1.6162 0.2254

JOB |

Energies

Energy Value Units
SCF Done: -1546.63046888 Eh
Zero-point correction 0.342666 Eh
Thermal correction to Energy 0.364061 Eh
Thermal correction to Enthalpy 0.365005 Eh
Thermal correction to Gibbs Free Energy 0.291495 Eh
Sum of electronic and zero-point Energies -1546.287803 Eh
Sum of electronic and thermal Energies -1546.266408 Eh
Sum of electronic and thermal Enthalpies -1546.265464 Eh
Sum of electronic and thermal Free Energies -1546.338974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.9858 -12.5587 -1.4170 54.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6920 -154.0852 -140.1746 -32.7601 1.6162 0.2254

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