GENERAL INFO

Title: 000259379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5O4
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: -959.793694653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3697 -7.9766 -0.0036 10.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2952 -107.4891 -109.5002 45.4210 -0.0362 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -959.793694696 Eh
Zero-point correction 0.193087 Eh
Thermal correction to Energy 0.210437 Eh
Thermal correction to Enthalpy 0.211381 Eh
Thermal correction to Gibbs Free Energy 0.144821 Eh
Sum of electronic and zero-point Energies -959.600608 Eh
Sum of electronic and thermal Energies -959.583258 Eh
Sum of electronic and thermal Enthalpies -959.582314 Eh
Sum of electronic and thermal Free Energies -959.648874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5772 -7.7799 -0.0036 10.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5221 -110.6638 -109.5001 46.0352 -0.0396 0.0066

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