GENERAL INFO

Title: 000221598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O4
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: -828.373658681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7033 -1.2302 0.9014 7.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1350 -89.3006 -91.2796 -13.3747 23.3248 -1.0716

JOB |

Energies

Energy Value Units
SCF Done: -828.373660356 Eh
Zero-point correction 0.166369 Eh
Thermal correction to Energy 0.179762 Eh
Thermal correction to Enthalpy 0.180706 Eh
Thermal correction to Gibbs Free Energy 0.124173 Eh
Sum of electronic and zero-point Energies -828.207291 Eh
Sum of electronic and thermal Energies -828.193899 Eh
Sum of electronic and thermal Enthalpies -828.192955 Eh
Sum of electronic and thermal Free Energies -828.249487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6312 -1.8518 0.0037 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7614 -87.1784 -90.7326 24.6887 0.0033 0.0081

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