GENERAL INFO

Title: 000009492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6027
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: -715.662464253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 -0.9294 0.0270 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0513 -73.9130 -72.1442 -2.7099 -0.1452 0.0375

JOB |

Energies

Energy Value Units
SCF Done: -715.662465957 Eh
Zero-point correction 0.104775 Eh
Thermal correction to Energy 0.115210 Eh
Thermal correction to Enthalpy 0.116154 Eh
Thermal correction to Gibbs Free Energy 0.067697 Eh
Sum of electronic and zero-point Energies -715.557691 Eh
Sum of electronic and thermal Energies -715.547256 Eh
Sum of electronic and thermal Enthalpies -715.546312 Eh
Sum of electronic and thermal Free Energies -715.594769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8737 -0.9351 -0.0144 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0571 -73.9083 -72.1414 2.8733 0.0364 -0.0022

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