GENERAL INFO

Title: 000291357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5O6
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: -1225.31443277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8222 0.6685 0.3851 6.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7671 -157.0074 -136.2664 0.6080 5.6611 9.8745

JOB |

Energies

Energy Value Units
SCF Done: -1225.31438471 Eh
Zero-point correction 0.241091 Eh
Thermal correction to Energy 0.262087 Eh
Thermal correction to Enthalpy 0.263031 Eh
Thermal correction to Gibbs Free Energy 0.189502 Eh
Sum of electronic and zero-point Energies -1225.073293 Eh
Sum of electronic and thermal Energies -1225.052298 Eh
Sum of electronic and thermal Enthalpies -1225.051353 Eh
Sum of electronic and thermal Free Energies -1225.124883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4669 2.2368 0.5572 6.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7521 -155.3280 -137.6423 -0.0483 -5.9825 -11.1945

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