GENERAL INFO

Title: 000265971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O3
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: -905.628688886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8822 -7.2689 0.0199 13.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8896 -105.2683 -108.0505 11.8648 -1.6380 -0.6755

JOB |

Energies

Energy Value Units
SCF Done: -905.628691145 Eh
Zero-point correction 0.188330 Eh
Thermal correction to Energy 0.203274 Eh
Thermal correction to Enthalpy 0.204218 Eh
Thermal correction to Gibbs Free Energy 0.144609 Eh
Sum of electronic and zero-point Energies -905.440362 Eh
Sum of electronic and thermal Energies -905.425418 Eh
Sum of electronic and thermal Enthalpies -905.424473 Eh
Sum of electronic and thermal Free Energies -905.484083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9190 7.2132 0.0686 13.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5410 -105.4283 -107.9995 -12.3383 1.4936 -0.6867

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