GENERAL INFO

Title: 000225041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O2
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: -734.790324529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0400 0.6173 -0.0001 7.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4550 -91.5742 -88.3986 5.4072 0.0117 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -734.790322659 Eh
Zero-point correction 0.200177 Eh
Thermal correction to Energy 0.214311 Eh
Thermal correction to Enthalpy 0.215255 Eh
Thermal correction to Gibbs Free Energy 0.159402 Eh
Sum of electronic and zero-point Energies -734.590146 Eh
Sum of electronic and thermal Energies -734.576012 Eh
Sum of electronic and thermal Enthalpies -734.575067 Eh
Sum of electronic and thermal Free Energies -734.630921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0258 -0.7619 0.0001 7.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1716 -91.3514 -88.3988 -5.7527 -0.0091 0.0038

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