GENERAL INFO

Title: 000073017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 3 O 3
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: -582.783605370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1689 -8.5540 -0.0013 9.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3175 -56.9803 -63.9063 -6.8588 -0.0048 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -582.783605340 Eh
Zero-point correction 0.109235 Eh
Thermal correction to Energy 0.119023 Eh
Thermal correction to Enthalpy 0.119967 Eh
Thermal correction to Gibbs Free Energy 0.073844 Eh
Sum of electronic and zero-point Energies -582.674370 Eh
Sum of electronic and thermal Energies -582.664582 Eh
Sum of electronic and thermal Enthalpies -582.663638 Eh
Sum of electronic and thermal Free Energies -582.709761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1722 8.5524 -0.0003 9.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7621 -58.3587 -63.9063 7.6424 0.0043 0.0076

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