GENERAL INFO

Title: 000258491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O
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: -601.816516669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5911 -3.8235 -1.2585 12.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0672 -68.7212 -71.7498 3.9075 0.6568 -3.9046

JOB |

Energies

Energy Value Units
SCF Done: -601.816518494 Eh
Zero-point correction 0.132170 Eh
Thermal correction to Energy 0.142936 Eh
Thermal correction to Enthalpy 0.143881 Eh
Thermal correction to Gibbs Free Energy 0.095008 Eh
Sum of electronic and zero-point Energies -601.684348 Eh
Sum of electronic and thermal Energies -601.673582 Eh
Sum of electronic and thermal Enthalpies -601.672638 Eh
Sum of electronic and thermal Free Energies -601.721511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9349 -2.3013 1.6780 12.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4488 -66.5595 -73.7040 -1.7601 1.9996 2.5259

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