GENERAL INFO

Title: 000291630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N2O3
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: -565.475415887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6464 3.0543 0.8740 6.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6397 -74.1850 -59.8104 3.2723 -3.6295 -0.9022

JOB |

Energies

Energy Value Units
SCF Done: -565.475427956 Eh
Zero-point correction 0.097533 Eh
Thermal correction to Energy 0.105840 Eh
Thermal correction to Enthalpy 0.106784 Eh
Thermal correction to Gibbs Free Energy 0.063951 Eh
Sum of electronic and zero-point Energies -565.377895 Eh
Sum of electronic and thermal Energies -565.369588 Eh
Sum of electronic and thermal Enthalpies -565.368644 Eh
Sum of electronic and thermal Free Energies -565.411477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4477 -3.4000 0.8579 6.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6911 -73.8986 -59.8663 3.8486 3.7088 0.6953

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