GENERAL INFO

Title: 000249988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.259123487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2640 -1.5605 0.0031 8.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3479 -82.2870 -93.7929 7.7577 0.0007 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -754.259116787 Eh
Zero-point correction 0.170487 Eh
Thermal correction to Energy 0.183348 Eh
Thermal correction to Enthalpy 0.184293 Eh
Thermal correction to Gibbs Free Energy 0.128579 Eh
Sum of electronic and zero-point Energies -754.088630 Eh
Sum of electronic and thermal Energies -754.075768 Eh
Sum of electronic and thermal Enthalpies -754.074824 Eh
Sum of electronic and thermal Free Energies -754.130538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2376 1.6943 0.0073 8.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0565 -82.4785 -93.7929 8.3938 0.0118 -0.0046

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