GENERAL INFO

Title: 000234488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O4
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: -849.397101415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2055 -1.3985 2.2605 7.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4655 -102.8924 -97.2421 7.8093 -9.2829 12.3999

JOB |

Energies

Energy Value Units
SCF Done: -849.397093396 Eh
Zero-point correction 0.163830 Eh
Thermal correction to Energy 0.178276 Eh
Thermal correction to Enthalpy 0.179220 Eh
Thermal correction to Gibbs Free Energy 0.121151 Eh
Sum of electronic and zero-point Energies -849.233263 Eh
Sum of electronic and thermal Energies -849.218817 Eh
Sum of electronic and thermal Enthalpies -849.217873 Eh
Sum of electronic and thermal Free Energies -849.275943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2466 2.5110 -0.4060 7.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0442 -108.5997 -91.0468 11.7378 -2.6510 9.3837

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