GENERAL INFO

Title: 000258184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O3
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: -752.126133846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9564 -0.8316 0.0075 5.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5909 -88.2393 -86.5598 21.6152 0.0022 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -752.126128055 Eh
Zero-point correction 0.141210 Eh
Thermal correction to Energy 0.154061 Eh
Thermal correction to Enthalpy 0.155006 Eh
Thermal correction to Gibbs Free Energy 0.100603 Eh
Sum of electronic and zero-point Energies -751.984918 Eh
Sum of electronic and thermal Energies -751.972067 Eh
Sum of electronic and thermal Enthalpies -751.971123 Eh
Sum of electronic and thermal Free Energies -752.025525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9341 0.9553 0.0075 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9290 -87.1027 -86.5598 21.2309 -0.0030 -0.0169

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