GENERAL INFO

Title: 000094821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 2
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: -676.946873382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6749 -3.4641 -0.3317 7.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0815 -78.4584 -80.7391 9.9430 2.8238 0.6276

JOB |

Energies

Energy Value Units
SCF Done: -676.946871920 Eh
Zero-point correction 0.138631 Eh
Thermal correction to Energy 0.149583 Eh
Thermal correction to Enthalpy 0.150527 Eh
Thermal correction to Gibbs Free Energy 0.100007 Eh
Sum of electronic and zero-point Energies -676.808241 Eh
Sum of electronic and thermal Energies -676.797289 Eh
Sum of electronic and thermal Enthalpies -676.796345 Eh
Sum of electronic and thermal Free Energies -676.846865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7355 -3.3463 0.3180 7.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6638 -78.8133 -80.7597 -10.6013 2.9459 -0.5323

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