GENERAL INFO

Title: 000278484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O6
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: -1076.82033731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7136 -5.4812 -1.1728 8.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8326 -107.5456 -126.2048 -20.2923 6.8116 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -1076.82033779 Eh
Zero-point correction 0.204100 Eh
Thermal correction to Energy 0.222792 Eh
Thermal correction to Enthalpy 0.223737 Eh
Thermal correction to Gibbs Free Energy 0.155067 Eh
Sum of electronic and zero-point Energies -1076.616238 Eh
Sum of electronic and thermal Energies -1076.597545 Eh
Sum of electronic and thermal Enthalpies -1076.596601 Eh
Sum of electronic and thermal Free Energies -1076.665270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5200 7.0347 1.4796 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5903 -120.6623 -125.8024 18.4253 -6.4577 1.5508

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