GENERAL INFO

Title: 000242624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145918
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: -715.685408227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 0.2775 1.5114 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4269 -70.5922 -75.7589 13.1802 -3.2953 -6.5960

JOB |

Energies

Energy Value Units
SCF Done: -715.685404494 Eh
Zero-point correction 0.104704 Eh
Thermal correction to Energy 0.115634 Eh
Thermal correction to Enthalpy 0.116578 Eh
Thermal correction to Gibbs Free Energy 0.066773 Eh
Sum of electronic and zero-point Energies -715.580701 Eh
Sum of electronic and thermal Energies -715.569771 Eh
Sum of electronic and thermal Enthalpies -715.568826 Eh
Sum of electronic and thermal Free Energies -715.618632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3937 0.3104 1.5590 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5783 -71.5059 -75.6376 13.6194 -4.3099 -6.0961

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