GENERAL INFO

Title: 000253732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158114
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: -715.840670091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3311 -2.2297 0.5094 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2678 -98.8513 -71.9937 -7.6941 -0.9991 3.6305

JOB |

Energies

Energy Value Units
SCF Done: -715.840678131 Eh
Zero-point correction 0.105640 Eh
Thermal correction to Energy 0.116895 Eh
Thermal correction to Enthalpy 0.117839 Eh
Thermal correction to Gibbs Free Energy 0.067018 Eh
Sum of electronic and zero-point Energies -715.735038 Eh
Sum of electronic and thermal Energies -715.723784 Eh
Sum of electronic and thermal Enthalpies -715.722839 Eh
Sum of electronic and thermal Free Energies -715.773661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2862 -2.3508 0.0163 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0923 -99.9482 -71.6713 6.6537 0.0188 0.0151

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