GENERAL INFO

Title: 000299515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5N5O9
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: -1447.07118733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 6.8245 -0.0213 6.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0325 -156.3606 -151.4755 4.5573 -6.0876 0.4864

JOB |

Energies

Energy Value Units
SCF Done: -1447.07119563 Eh
Zero-point correction 0.185838 Eh
Thermal correction to Energy 0.207743 Eh
Thermal correction to Enthalpy 0.208687 Eh
Thermal correction to Gibbs Free Energy 0.133721 Eh
Sum of electronic and zero-point Energies -1446.885358 Eh
Sum of electronic and thermal Energies -1446.863453 Eh
Sum of electronic and thermal Enthalpies -1446.862509 Eh
Sum of electronic and thermal Free Energies -1446.937475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6397 6.8344 -0.0230 6.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5094 -155.9989 -151.1458 3.8169 -4.5748 0.2681

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