GENERAL INFO

Title: /AB-DB Quinolines - Nitroxoline 0 Quinolines - Nitroxoline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H6N2O3
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: -681.677987051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1837 -1.0960 0.0011 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1604 -67.9665 -78.5569 -9.0821 -0.0013 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -681.677987051 Eh
Zero-point correction 0.143013 Eh
Thermal correction to Energy 0.152320 Eh
Thermal correction to Enthalpy 0.153264 Eh
Thermal correction to Gibbs Free Energy 0.108023 Eh
Sum of electronic and zero-point Energies -681.534974 Eh
Sum of electronic and thermal Energies -681.525667 Eh
Sum of electronic and thermal Enthalpies -681.524723 Eh
Sum of electronic and thermal Free Energies -681.569964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1837 -1.0960 0.0011 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1604 -67.9665 -78.5569 -9.0821 -0.0013 -0.0063

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