GENERAL INFO

Title: 000141428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -526.732218306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2322 2.1144 0.3785 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6883 -67.4694 -70.1492 2.5848 0.3485 0.9077

JOB |

Energies

Energy Value Units
SCF Done: -526.732218538 Eh
Zero-point correction 0.130332 Eh
Thermal correction to Energy 0.139166 Eh
Thermal correction to Enthalpy 0.140110 Eh
Thermal correction to Gibbs Free Energy 0.095037 Eh
Sum of electronic and zero-point Energies -526.601887 Eh
Sum of electronic and thermal Energies -526.593053 Eh
Sum of electronic and thermal Enthalpies -526.592109 Eh
Sum of electronic and thermal Free Energies -526.637182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2365 2.1197 0.3316 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6813 -67.4691 -70.1960 2.6012 0.3370 0.8087

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