GENERAL INFO

Title: 000273484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6O2
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: -825.636889758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 4.2930 0.0020 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7888 -104.3152 -83.9265 -8.4824 0.0017 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -825.636912175 Eh
Zero-point correction 0.177344 Eh
Thermal correction to Energy 0.190664 Eh
Thermal correction to Enthalpy 0.191608 Eh
Thermal correction to Gibbs Free Energy 0.137251 Eh
Sum of electronic and zero-point Energies -825.459568 Eh
Sum of electronic and thermal Energies -825.446248 Eh
Sum of electronic and thermal Enthalpies -825.445304 Eh
Sum of electronic and thermal Free Energies -825.499661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3437 -4.2520 0.0233 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5007 -103.3354 -83.9280 -9.6593 0.0465 0.1423

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