GENERAL INFO

Title: 000084713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 5
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: -715.688459050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 0.4455 0.1565 0.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9704 -64.6469 -72.1459 -16.6066 1.0418 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -715.688459203 Eh
Zero-point correction 0.104853 Eh
Thermal correction to Energy 0.115737 Eh
Thermal correction to Enthalpy 0.116681 Eh
Thermal correction to Gibbs Free Energy 0.066357 Eh
Sum of electronic and zero-point Energies -715.583606 Eh
Sum of electronic and thermal Energies -715.572723 Eh
Sum of electronic and thermal Enthalpies -715.571778 Eh
Sum of electronic and thermal Free Energies -715.622103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4249 0.4477 -0.1565 0.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7162 -64.8758 -72.1698 16.8825 1.1104 -0.0953

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