GENERAL INFO

Title: 000228506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O3
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: -527.376008282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2533 5.7296 0.0030 10.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6596 -57.7419 -57.0150 5.6060 -0.0056 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -527.376003055 Eh
Zero-point correction 0.092505 Eh
Thermal correction to Energy 0.099730 Eh
Thermal correction to Enthalpy 0.100675 Eh
Thermal correction to Gibbs Free Energy 0.060224 Eh
Sum of electronic and zero-point Energies -527.283498 Eh
Sum of electronic and thermal Energies -527.276273 Eh
Sum of electronic and thermal Enthalpies -527.275329 Eh
Sum of electronic and thermal Free Energies -527.315779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3167 -5.6372 0.0030 10.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1516 -58.1535 -57.0150 5.4886 0.0056 -0.0031

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