GENERAL INFO

Title: 000228833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N6O4
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: -1165.01131396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4727 -0.1079 -0.0039 6.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0255 -125.7881 -134.3404 19.3837 0.0951 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1165.01131188 Eh
Zero-point correction 0.190837 Eh
Thermal correction to Energy 0.208224 Eh
Thermal correction to Enthalpy 0.209168 Eh
Thermal correction to Gibbs Free Energy 0.144914 Eh
Sum of electronic and zero-point Energies -1164.820475 Eh
Sum of electronic and thermal Energies -1164.803088 Eh
Sum of electronic and thermal Enthalpies -1164.802144 Eh
Sum of electronic and thermal Free Energies -1164.866398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4718 0.1531 0.0039 6.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8564 -125.5246 -134.3403 -18.3770 -0.0940 -0.0144

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