GENERAL INFO

Title: 000253217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O2
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: -454.766362777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8978 1.4991 0.5993 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3159 -61.5645 -51.6171 11.1705 0.5142 1.7622

JOB |

Energies

Energy Value Units
SCF Done: -454.766388917 Eh
Zero-point correction 0.134174 Eh
Thermal correction to Energy 0.142889 Eh
Thermal correction to Enthalpy 0.143833 Eh
Thermal correction to Gibbs Free Energy 0.100343 Eh
Sum of electronic and zero-point Energies -454.632215 Eh
Sum of electronic and thermal Energies -454.623500 Eh
Sum of electronic and thermal Enthalpies -454.622556 Eh
Sum of electronic and thermal Free Energies -454.666046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9898 -1.3177 0.5744 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3035 -63.0200 -51.7101 10.5235 -0.3016 -2.0625

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