GENERAL INFO

Title: 000269396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N4O
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: -639.975390026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0416 2.2746 -0.0009 4.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4404 -81.3242 -82.4720 -2.6936 -0.0001 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -639.975389742 Eh
Zero-point correction 0.142630 Eh
Thermal correction to Energy 0.152141 Eh
Thermal correction to Enthalpy 0.153085 Eh
Thermal correction to Gibbs Free Energy 0.107581 Eh
Sum of electronic and zero-point Energies -639.832760 Eh
Sum of electronic and thermal Energies -639.823249 Eh
Sum of electronic and thermal Enthalpies -639.822304 Eh
Sum of electronic and thermal Free Energies -639.867809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0029 -2.3421 -0.0009 4.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4456 -81.3694 -82.4720 -2.5008 -0.0003 -0.0027

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