GENERAL INFO

Title: 000258448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O10
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: -1469.37427847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 -0.0726 6.1735 6.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1917 -181.5763 -159.3716 0.6974 0.0179 -0.0932

JOB |

Energies

Energy Value Units
SCF Done: -1469.37424801 Eh
Zero-point correction 0.217216 Eh
Thermal correction to Energy 0.240237 Eh
Thermal correction to Enthalpy 0.241181 Eh
Thermal correction to Gibbs Free Energy 0.159740 Eh
Sum of electronic and zero-point Energies -1469.157032 Eh
Sum of electronic and thermal Energies -1469.134011 Eh
Sum of electronic and thermal Enthalpies -1469.133067 Eh
Sum of electronic and thermal Free Energies -1469.214508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -0.0589 6.1735 6.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5061 -182.2606 -158.8155 2.4305 0.1457 -0.1274

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