GENERAL INFO

Title: 000186153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 O 4
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: -809.947563194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9974 8.9821 -0.1643 9.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6647 -91.3813 -92.3360 2.1840 -1.6788 0.4724

JOB |

Energies

Energy Value Units
SCF Done: -809.947567206 Eh
Zero-point correction 0.134436 Eh
Thermal correction to Energy 0.146927 Eh
Thermal correction to Enthalpy 0.147871 Eh
Thermal correction to Gibbs Free Energy 0.093746 Eh
Sum of electronic and zero-point Energies -809.813132 Eh
Sum of electronic and thermal Energies -809.800641 Eh
Sum of electronic and thermal Enthalpies -809.799696 Eh
Sum of electronic and thermal Free Energies -809.853821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9052 9.0230 0.1385 9.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4333 -90.2927 -92.3866 -2.6265 -1.7341 -0.4582

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