GENERAL INFO

Title: 000148487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -508.731577881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9605 5.4032 0.0043 8.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5467 -57.3627 -57.4394 -0.8523 0.0016 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -508.731597160 Eh
Zero-point correction 0.125599 Eh
Thermal correction to Energy 0.135322 Eh
Thermal correction to Enthalpy 0.136266 Eh
Thermal correction to Gibbs Free Energy 0.090099 Eh
Sum of electronic and zero-point Energies -508.605998 Eh
Sum of electronic and thermal Energies -508.596275 Eh
Sum of electronic and thermal Enthalpies -508.595331 Eh
Sum of electronic and thermal Free Energies -508.641498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5666 5.8753 -0.0004 8.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6884 -58.0963 -57.4394 -1.3170 -0.0011 -0.0085

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