GENERAL INFO

Title: 000224566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O5
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: -925.625495648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1003 -2.2769 -0.5967 4.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7601 -131.7740 -109.6438 -1.6755 -2.7610 12.7118

JOB |

Energies

Energy Value Units
SCF Done: -925.625448760 Eh
Zero-point correction 0.186568 Eh
Thermal correction to Energy 0.204129 Eh
Thermal correction to Enthalpy 0.205074 Eh
Thermal correction to Gibbs Free Energy 0.140139 Eh
Sum of electronic and zero-point Energies -925.438881 Eh
Sum of electronic and thermal Energies -925.421319 Eh
Sum of electronic and thermal Enthalpies -925.420375 Eh
Sum of electronic and thermal Free Energies -925.485309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2969 -1.2461 -1.5252 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4812 -135.2936 -105.4688 -12.6881 -1.9315 3.0013

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