GENERAL INFO

Title: 000219826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O3
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: -753.313366088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6522 -3.1381 0.0007 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1849 -77.7547 -88.8254 34.9283 -0.0310 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -753.313365994 Eh
Zero-point correction 0.163213 Eh
Thermal correction to Energy 0.176980 Eh
Thermal correction to Enthalpy 0.177924 Eh
Thermal correction to Gibbs Free Energy 0.120889 Eh
Sum of electronic and zero-point Energies -753.150153 Eh
Sum of electronic and thermal Energies -753.136386 Eh
Sum of electronic and thermal Enthalpies -753.135442 Eh
Sum of electronic and thermal Free Energies -753.192477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6923 -3.0647 0.0010 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0575 -78.9575 -88.8254 -34.6447 -0.0039 0.0002

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