GENERAL INFO

Title: 000228834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N8O4
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: -1275.65540956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8066 -4.6067 -0.0002 13.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0616 -165.8429 -148.9425 -51.5924 0.0003 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1275.65541026 Eh
Zero-point correction 0.226089 Eh
Thermal correction to Energy 0.246096 Eh
Thermal correction to Enthalpy 0.247040 Eh
Thermal correction to Gibbs Free Energy 0.177711 Eh
Sum of electronic and zero-point Energies -1275.429321 Eh
Sum of electronic and thermal Energies -1275.409314 Eh
Sum of electronic and thermal Enthalpies -1275.408370 Eh
Sum of electronic and thermal Free Energies -1275.477700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7894 -4.6542 -0.0002 13.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9583 -166.3603 -148.9425 -51.7066 0.0034 0.0046

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