GENERAL INFO

Title: 000151823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 3 O 2
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: -507.639685016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 0.3603 -0.0001 0.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4019 -48.2257 -58.4744 -13.2827 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -507.639699591 Eh
Zero-point correction 0.106289 Eh
Thermal correction to Energy 0.114505 Eh
Thermal correction to Enthalpy 0.115449 Eh
Thermal correction to Gibbs Free Energy 0.072972 Eh
Sum of electronic and zero-point Energies -507.533411 Eh
Sum of electronic and thermal Energies -507.525194 Eh
Sum of electronic and thermal Enthalpies -507.524250 Eh
Sum of electronic and thermal Free Energies -507.566728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7362 -0.3376 0.0001 0.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6117 -49.0710 -58.4744 14.0257 0.0002 0.0005

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