GENERAL INFO

Title: 000286364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5N3O5
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: -961.239772789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6926 -2.7194 -0.3197 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6084 -91.7652 -110.2968 9.5681 1.2359 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -961.239780325 Eh
Zero-point correction 0.151754 Eh
Thermal correction to Energy 0.165967 Eh
Thermal correction to Enthalpy 0.166911 Eh
Thermal correction to Gibbs Free Energy 0.110265 Eh
Sum of electronic and zero-point Energies -961.088026 Eh
Sum of electronic and thermal Energies -961.073814 Eh
Sum of electronic and thermal Enthalpies -961.072869 Eh
Sum of electronic and thermal Free Energies -961.129516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6831 2.7517 0.2312 7.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7958 -91.7367 -110.2468 -9.6733 -0.6581 -0.7401

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