GENERAL INFO

Title: 000243019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N2O5
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: -715.758220138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9802 -2.4242 -0.1340 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6092 -67.5809 -71.8295 -6.1197 -0.2533 -0.1714

JOB |

Energies

Energy Value Units
SCF Done: -715.758216776 Eh
Zero-point correction 0.105946 Eh
Thermal correction to Energy 0.116043 Eh
Thermal correction to Enthalpy 0.116988 Eh
Thermal correction to Gibbs Free Energy 0.069455 Eh
Sum of electronic and zero-point Energies -715.652271 Eh
Sum of electronic and thermal Energies -715.642173 Eh
Sum of electronic and thermal Enthalpies -715.641229 Eh
Sum of electronic and thermal Free Energies -715.688761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9481 2.5055 0.0028 6.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6341 -67.6184 -71.8307 6.3715 -0.0651 -0.0878

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