GENERAL INFO

Title: 000214627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127900
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: -792.367738189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 2.1922 0.0013 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2132 -111.7153 -98.5911 -18.0829 0.0054 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -792.367737160 Eh
Zero-point correction 0.177252 Eh
Thermal correction to Energy 0.190679 Eh
Thermal correction to Enthalpy 0.191623 Eh
Thermal correction to Gibbs Free Energy 0.136280 Eh
Sum of electronic and zero-point Energies -792.190485 Eh
Sum of electronic and thermal Energies -792.177058 Eh
Sum of electronic and thermal Enthalpies -792.176114 Eh
Sum of electronic and thermal Free Energies -792.231457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 -2.2021 -0.0013 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0791 -112.0952 -98.5911 17.9328 -0.0057 -0.0022

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