GENERAL INFO

Title: 000243636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N6O6
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: -1394.83814866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 -0.0875 0.0057 0.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5690 -161.5434 -194.4436 -0.7105 48.9166 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -1394.83816680 Eh
Zero-point correction 0.274274 Eh
Thermal correction to Energy 0.298973 Eh
Thermal correction to Enthalpy 0.299917 Eh
Thermal correction to Gibbs Free Energy 0.213101 Eh
Sum of electronic and zero-point Energies -1394.563893 Eh
Sum of electronic and thermal Energies -1394.539194 Eh
Sum of electronic and thermal Enthalpies -1394.538250 Eh
Sum of electronic and thermal Free Energies -1394.625066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.0039 0.0874 0.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0583 -171.9652 -161.5496 61.0661 0.0211 0.0067

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