GENERAL INFO

Title: 000022427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 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: -768.985635783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5897 -3.6162 0.2885 6.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9780 -99.5650 -96.7882 14.6608 -10.3965 -5.7347

JOB |

Energies

Energy Value Units
SCF Done: -768.985658499 Eh
Zero-point correction 0.131508 Eh
Thermal correction to Energy 0.145702 Eh
Thermal correction to Enthalpy 0.146646 Eh
Thermal correction to Gibbs Free Energy 0.087949 Eh
Sum of electronic and zero-point Energies -768.854151 Eh
Sum of electronic and thermal Energies -768.839957 Eh
Sum of electronic and thermal Enthalpies -768.839012 Eh
Sum of electronic and thermal Free Energies -768.897709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2661 4.0830 -0.0747 6.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2518 -95.7077 -97.9615 15.4810 8.7096 6.5903

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