GENERAL INFO

Title: /AB-DB Quinolones - Pipemidic_acid 0 Quinolones - Pipemidic_acid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500118
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H17N5O3
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: -1043.21615665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.5568 -8.6800 -1.2775 54.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0203 -128.8805 -121.2681 -10.4384 -13.6182 -1.1356

JOB |

Energies

Energy Value Units
SCF Done: -1043.21615665 Eh
Zero-point correction 0.319554 Eh
Thermal correction to Energy 0.338417 Eh
Thermal correction to Enthalpy 0.339361 Eh
Thermal correction to Gibbs Free Energy 0.271207 Eh
Sum of electronic and zero-point Energies -1042.896603 Eh
Sum of electronic and thermal Energies -1042.877740 Eh
Sum of electronic and thermal Enthalpies -1042.876796 Eh
Sum of electronic and thermal Free Energies -1042.944950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.5568 -8.6800 -1.2775 54.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0203 -128.8805 -121.2681 -10.4384 -13.6182 -1.1356

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