GENERAL INFO

Title: 000278810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O4
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: -1018.69057999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5953 3.5956 -1.4327 8.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5774 -123.1901 -121.7608 4.4749 2.2907 1.2870

JOB |

Energies

Energy Value Units
SCF Done: -1018.69055850 Eh
Zero-point correction 0.198155 Eh
Thermal correction to Energy 0.214156 Eh
Thermal correction to Enthalpy 0.215100 Eh
Thermal correction to Gibbs Free Energy 0.152909 Eh
Sum of electronic and zero-point Energies -1018.492403 Eh
Sum of electronic and thermal Energies -1018.476402 Eh
Sum of electronic and thermal Enthalpies -1018.475458 Eh
Sum of electronic and thermal Free Energies -1018.537649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5130 -3.9775 -0.6354 8.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9413 -122.7415 -121.6962 -2.8886 -4.3797 -0.6393

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