GENERAL INFO

Title: 000262427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4O6
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: -1284.59383736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0029 0.0001 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0654 -148.2677 -157.3965 -0.0786 -3.2186 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1284.59384241 Eh
Zero-point correction 0.249359 Eh
Thermal correction to Energy 0.270404 Eh
Thermal correction to Enthalpy 0.271348 Eh
Thermal correction to Gibbs Free Energy 0.196940 Eh
Sum of electronic and zero-point Energies -1284.344483 Eh
Sum of electronic and thermal Energies -1284.323438 Eh
Sum of electronic and thermal Enthalpies -1284.322494 Eh
Sum of electronic and thermal Free Energies -1284.396902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0000 -0.0029 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4102 -157.0501 -148.2678 0.8054 -0.0003 -0.0009

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