GENERAL INFO

Title: /AB-DB Quinolones - Piromidic acid -1 Quinolones - Piromidic acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500234
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H15N4O3
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: -987.410633789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5320 8.2491 0.1743 29.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4450 -133.0907 -120.8188 14.8885 -3.9007 -0.3086

JOB |

Energies

Energy Value Units
SCF Done: -987.410633789 Eh
Zero-point correction 0.285486 Eh
Thermal correction to Energy 0.303700 Eh
Thermal correction to Enthalpy 0.304644 Eh
Thermal correction to Gibbs Free Energy 0.237767 Eh
Sum of electronic and zero-point Energies -987.125148 Eh
Sum of electronic and thermal Energies -987.106934 Eh
Sum of electronic and thermal Enthalpies -987.105990 Eh
Sum of electronic and thermal Free Energies -987.172866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5320 8.2491 0.1743 29.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4450 -133.0906 -120.8188 14.8885 -3.9007 -0.3086

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