GENERAL INFO

Title: 000142135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4
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: -564.806179369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.1983 -0.0001 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2899 -73.6365 -77.0945 -7.5843 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -564.806238398 Eh
Zero-point correction 0.136872 Eh
Thermal correction to Energy 0.145378 Eh
Thermal correction to Enthalpy 0.146322 Eh
Thermal correction to Gibbs Free Energy 0.103188 Eh
Sum of electronic and zero-point Energies -564.669366 Eh
Sum of electronic and thermal Energies -564.660861 Eh
Sum of electronic and thermal Enthalpies -564.659917 Eh
Sum of electronic and thermal Free Energies -564.703050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -1.2248 0.0001 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3565 -80.5674 -77.0974 0.1853 -0.0002 -0.0004

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