GENERAL INFO

Title: 000253353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.84100779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1581 1.6259 0.0009 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1572 -105.5021 -122.9808 -24.2556 -0.0014 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1019.84101138 Eh
Zero-point correction 0.218275 Eh
Thermal correction to Energy 0.235909 Eh
Thermal correction to Enthalpy 0.236854 Eh
Thermal correction to Gibbs Free Energy 0.169908 Eh
Sum of electronic and zero-point Energies -1019.622736 Eh
Sum of electronic and thermal Energies -1019.605102 Eh
Sum of electronic and thermal Enthalpies -1019.604158 Eh
Sum of electronic and thermal Free Energies -1019.671104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1657 -1.6159 0.0009 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3553 -105.2927 -122.9809 -23.7194 0.0018 -0.0017

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