GENERAL INFO

Title: 000268216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.778574623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8101 1.1767 0.0190 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5617 -61.3625 -56.7740 -0.5490 0.0655 0.0528

JOB |

Energies

Energy Value Units
SCF Done: -508.778576601 Eh
Zero-point correction 0.126417 Eh
Thermal correction to Energy 0.136595 Eh
Thermal correction to Enthalpy 0.137539 Eh
Thermal correction to Gibbs Free Energy 0.090037 Eh
Sum of electronic and zero-point Energies -508.652159 Eh
Sum of electronic and thermal Energies -508.641982 Eh
Sum of electronic and thermal Enthalpies -508.641037 Eh
Sum of electronic and thermal Free Energies -508.688540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7636 -1.2820 0.0178 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3549 -61.6538 -56.7740 -0.6408 -0.0630 -0.0530

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