GENERAL INFO

Title: 000268459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O5
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: -902.300847001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1240 -2.0246 0.1855 8.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2248 -101.4112 -96.5866 3.0173 -1.1863 -0.1846

JOB |

Energies

Energy Value Units
SCF Done: -902.300860102 Eh
Zero-point correction 0.149245 Eh
Thermal correction to Energy 0.163566 Eh
Thermal correction to Enthalpy 0.164510 Eh
Thermal correction to Gibbs Free Energy 0.106429 Eh
Sum of electronic and zero-point Energies -902.151615 Eh
Sum of electronic and thermal Energies -902.137294 Eh
Sum of electronic and thermal Enthalpies -902.136350 Eh
Sum of electronic and thermal Free Energies -902.194431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9330 -2.6511 -0.4130 8.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9190 -101.3671 -96.6158 -2.6882 -1.5376 -0.5653

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