GENERAL INFO

Title: 000214634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O2
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: -792.367759772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6945 5.0032 -1.0807 5.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2100 -99.7275 -98.5740 -2.7239 1.0511 -0.0619

JOB |

Energies

Energy Value Units
SCF Done: -792.367779164 Eh
Zero-point correction 0.177521 Eh
Thermal correction to Energy 0.190854 Eh
Thermal correction to Enthalpy 0.191798 Eh
Thermal correction to Gibbs Free Energy 0.136469 Eh
Sum of electronic and zero-point Energies -792.190258 Eh
Sum of electronic and thermal Energies -792.176925 Eh
Sum of electronic and thermal Enthalpies -792.175981 Eh
Sum of electronic and thermal Free Energies -792.231310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4870 -5.1428 -0.0150 5.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5421 -98.2144 -98.6605 -3.2644 -0.1089 -0.0254

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