GENERAL INFO

Title: 000256683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162444
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: -828.623015053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5862 4.2944 0.0984 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9962 -92.5156 -89.9153 13.4863 0.4464 -0.1614

JOB |

Energies

Energy Value Units
SCF Done: -828.623009021 Eh
Zero-point correction 0.170625 Eh
Thermal correction to Energy 0.184713 Eh
Thermal correction to Enthalpy 0.185657 Eh
Thermal correction to Gibbs Free Energy 0.129952 Eh
Sum of electronic and zero-point Energies -828.452384 Eh
Sum of electronic and thermal Energies -828.438296 Eh
Sum of electronic and thermal Enthalpies -828.437352 Eh
Sum of electronic and thermal Free Energies -828.493057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4243 4.4257 0.0026 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2307 -93.8106 -89.9092 -14.8612 -0.0016 0.0063

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