GENERAL INFO

Title: 000003090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2150
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: -508.717136621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5863 3.1962 0.0005 5.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5276 -57.0393 -57.3244 7.4656 0.0069 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -508.717130563 Eh
Zero-point correction 0.125902 Eh
Thermal correction to Energy 0.135393 Eh
Thermal correction to Enthalpy 0.136337 Eh
Thermal correction to Gibbs Free Energy 0.090975 Eh
Sum of electronic and zero-point Energies -508.591228 Eh
Sum of electronic and thermal Energies -508.581738 Eh
Sum of electronic and thermal Enthalpies -508.580794 Eh
Sum of electronic and thermal Free Energies -508.626156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8218 2.8283 0.0019 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3880 -58.6828 -57.3244 7.8113 -0.0028 0.0012

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