GENERAL INFO

Title: 000025034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 4
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: -921.754696793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5711 4.6901 -0.0001 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3201 -104.2176 -102.0700 -44.6231 -0.0248 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -921.754696468 Eh
Zero-point correction 0.186847 Eh
Thermal correction to Energy 0.201463 Eh
Thermal correction to Enthalpy 0.202407 Eh
Thermal correction to Gibbs Free Energy 0.143373 Eh
Sum of electronic and zero-point Energies -921.567849 Eh
Sum of electronic and thermal Energies -921.553233 Eh
Sum of electronic and thermal Enthalpies -921.552289 Eh
Sum of electronic and thermal Free Energies -921.611323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6511 -4.6453 -0.0005 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9683 -106.5304 -102.0700 -44.6771 0.0132 -0.0027

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