GENERAL INFO

Title: 000152027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -830.407756853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2154 -9.3552 0.3759 10.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9520 -100.5310 -105.6216 4.5149 -0.1372 -0.1684

JOB |

Energies

Energy Value Units
SCF Done: -830.407763868 Eh
Zero-point correction 0.184764 Eh
Thermal correction to Energy 0.198205 Eh
Thermal correction to Enthalpy 0.199149 Eh
Thermal correction to Gibbs Free Energy 0.142823 Eh
Sum of electronic and zero-point Energies -830.223000 Eh
Sum of electronic and thermal Energies -830.209559 Eh
Sum of electronic and thermal Enthalpies -830.208614 Eh
Sum of electronic and thermal Free Energies -830.264941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3300 9.3102 0.0326 10.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4916 -100.2007 -105.6233 -3.8181 0.1626 -0.0037

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