GENERAL INFO

Title: 000074891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 4
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: -735.063067775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3346 6.3228 0.4004 8.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2635 -81.7994 -79.8933 12.3087 0.3935 0.1709

JOB |

Energies

Energy Value Units
SCF Done: -735.063068087 Eh
Zero-point correction 0.145959 Eh
Thermal correction to Energy 0.158200 Eh
Thermal correction to Enthalpy 0.159144 Eh
Thermal correction to Gibbs Free Energy 0.106843 Eh
Sum of electronic and zero-point Energies -734.917109 Eh
Sum of electronic and thermal Energies -734.904868 Eh
Sum of electronic and thermal Enthalpies -734.903924 Eh
Sum of electronic and thermal Free Energies -734.956225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6147 -6.0886 -0.0006 8.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6915 -82.8243 -79.9115 12.6099 -0.0438 0.0046

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