GENERAL INFO

Title: 000134668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 4
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: -602.677447976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 2.1529 0.0010 4.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2086 -77.1235 -61.8910 7.5311 -0.0014 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -602.677451143 Eh
Zero-point correction 0.098138 Eh
Thermal correction to Energy 0.107242 Eh
Thermal correction to Enthalpy 0.108186 Eh
Thermal correction to Gibbs Free Energy 0.063336 Eh
Sum of electronic and zero-point Energies -602.579313 Eh
Sum of electronic and thermal Energies -602.570209 Eh
Sum of electronic and thermal Enthalpies -602.569265 Eh
Sum of electronic and thermal Free Energies -602.614115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9008 1.9517 -0.0010 4.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7792 -77.9815 -61.8911 -6.3568 -0.0019 0.0033

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