GENERAL INFO

Title: 000281264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.83849733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5843 -6.4168 1.0095 7.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9182 -111.7481 -117.8231 5.2812 -1.0359 -0.9464

JOB |

Energies

Energy Value Units
SCF Done: -1019.83847253 Eh
Zero-point correction 0.218492 Eh
Thermal correction to Energy 0.236351 Eh
Thermal correction to Enthalpy 0.237295 Eh
Thermal correction to Gibbs Free Energy 0.170335 Eh
Sum of electronic and zero-point Energies -1019.619980 Eh
Sum of electronic and thermal Energies -1019.602122 Eh
Sum of electronic and thermal Enthalpies -1019.601178 Eh
Sum of electronic and thermal Free Energies -1019.668137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5942 6.4673 0.5524 7.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9370 -111.6578 -118.0224 -5.5529 2.1545 0.4767

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