GENERAL INFO

Title: 000257345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O4
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: -602.635942659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5526 1.3991 -0.3151 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6870 -70.8827 -59.1951 6.3513 -1.4531 1.5654

JOB |

Energies

Energy Value Units
SCF Done: -602.635918940 Eh
Zero-point correction 0.096372 Eh
Thermal correction to Energy 0.106117 Eh
Thermal correction to Enthalpy 0.107061 Eh
Thermal correction to Gibbs Free Energy 0.060490 Eh
Sum of electronic and zero-point Energies -602.539547 Eh
Sum of electronic and thermal Energies -602.529802 Eh
Sum of electronic and thermal Enthalpies -602.528858 Eh
Sum of electronic and thermal Free Energies -602.575429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3702 -1.8219 0.0017 3.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6141 -72.6103 -58.9561 6.7339 0.0060 -0.0024

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