GENERAL INFO

Title: 000096369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -528.702722538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6661 6.5745 0.0199 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6589 -52.9046 -58.1901 -11.7818 -0.0764 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -528.702770709 Eh
Zero-point correction 0.114964 Eh
Thermal correction to Energy 0.124493 Eh
Thermal correction to Enthalpy 0.125437 Eh
Thermal correction to Gibbs Free Energy 0.079937 Eh
Sum of electronic and zero-point Energies -528.587807 Eh
Sum of electronic and thermal Energies -528.578278 Eh
Sum of electronic and thermal Enthalpies -528.577334 Eh
Sum of electronic and thermal Free Energies -528.622834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7021 -6.2206 0.0203 6.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7263 -57.6717 -58.1908 -13.2902 0.0806 -0.0022

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