GENERAL INFO

Title: 000266775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N6O4
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: -1051.87792297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8659 -0.7398 0.0022 6.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9267 -129.3428 -119.3756 10.0799 0.0038 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1051.87792399 Eh
Zero-point correction 0.193682 Eh
Thermal correction to Energy 0.211000 Eh
Thermal correction to Enthalpy 0.211945 Eh
Thermal correction to Gibbs Free Energy 0.145937 Eh
Sum of electronic and zero-point Energies -1051.684242 Eh
Sum of electronic and thermal Energies -1051.666924 Eh
Sum of electronic and thermal Enthalpies -1051.665979 Eh
Sum of electronic and thermal Free Energies -1051.731987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8719 -0.6819 0.0022 6.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5964 -129.4829 -119.3756 10.4596 0.0040 0.0108

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