GENERAL INFO

Title: 000073018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -657.988435917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2269 0.4906 0.0000 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2384 -73.4637 -69.0097 -7.4315 -0.0026 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -657.988424887 Eh
Zero-point correction 0.115687 Eh
Thermal correction to Energy 0.125847 Eh
Thermal correction to Enthalpy 0.126791 Eh
Thermal correction to Gibbs Free Energy 0.080092 Eh
Sum of electronic and zero-point Energies -657.872738 Eh
Sum of electronic and thermal Energies -657.862578 Eh
Sum of electronic and thermal Enthalpies -657.861634 Eh
Sum of electronic and thermal Free Energies -657.908333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2033 0.6271 0.0009 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8849 -74.0874 -69.0096 7.2556 -0.0034 0.0029

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