GENERAL INFO

Title: 000257616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8N6O6
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: -1392.33488151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 0.8916 -0.8116 1.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6620 -164.9064 -156.2862 0.4223 0.1653 5.1602

JOB |

Energies

Energy Value Units
SCF Done: -1392.33485304 Eh
Zero-point correction 0.228623 Eh
Thermal correction to Energy 0.250945 Eh
Thermal correction to Enthalpy 0.251889 Eh
Thermal correction to Gibbs Free Energy 0.174107 Eh
Sum of electronic and zero-point Energies -1392.106230 Eh
Sum of electronic and thermal Energies -1392.083908 Eh
Sum of electronic and thermal Enthalpies -1392.082964 Eh
Sum of electronic and thermal Free Energies -1392.160746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2655 1.2055 -0.0493 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6665 -165.9278 -155.3734 -0.3037 0.5938 4.1757

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