GENERAL INFO

Title: 000079256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -604.042379983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5350 2.3109 0.9713 6.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8562 -71.3461 -83.4959 -5.5088 -2.2604 -1.0604

JOB |

Energies

Energy Value Units
SCF Done: -604.042381815 Eh
Zero-point correction 0.163702 Eh
Thermal correction to Energy 0.175283 Eh
Thermal correction to Enthalpy 0.176227 Eh
Thermal correction to Gibbs Free Energy 0.125673 Eh
Sum of electronic and zero-point Energies -603.878680 Eh
Sum of electronic and thermal Energies -603.867099 Eh
Sum of electronic and thermal Enthalpies -603.866155 Eh
Sum of electronic and thermal Free Energies -603.916709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5308 -2.3150 -0.9853 6.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4454 -71.5645 -83.4611 5.1931 2.0742 -1.1701

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