GENERAL INFO

Title: 000252454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4
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: -926.542713419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 -7.3792 -0.0007 7.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3110 -101.7668 -105.3002 14.4494 0.0032 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -926.542713501 Eh
Zero-point correction 0.197148 Eh
Thermal correction to Energy 0.212251 Eh
Thermal correction to Enthalpy 0.213195 Eh
Thermal correction to Gibbs Free Energy 0.153735 Eh
Sum of electronic and zero-point Energies -926.345565 Eh
Sum of electronic and thermal Energies -926.330463 Eh
Sum of electronic and thermal Enthalpies -926.329519 Eh
Sum of electronic and thermal Free Energies -926.388978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4787 7.3771 -0.0085 7.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4508 -101.6753 -105.3003 -14.2443 0.0168 0.0082

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