GENERAL INFO

Title: 000299146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O3
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: -529.803805267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1790 -4.0790 -0.4998 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7941 -68.0269 -54.6039 3.6008 -1.3838 0.3776

JOB |

Energies

Energy Value Units
SCF Done: -529.803818738 Eh
Zero-point correction 0.134138 Eh
Thermal correction to Energy 0.143345 Eh
Thermal correction to Enthalpy 0.144290 Eh
Thermal correction to Gibbs Free Energy 0.100144 Eh
Sum of electronic and zero-point Energies -529.669680 Eh
Sum of electronic and thermal Energies -529.660473 Eh
Sum of electronic and thermal Enthalpies -529.659529 Eh
Sum of electronic and thermal Free Energies -529.703675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3808 -3.8422 -0.0059 6.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4006 -68.6027 -54.4290 3.0228 -0.0096 0.0007

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