GENERAL INFO

Title: 000245295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N3O5
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: -885.110390395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3281 5.0459 -0.0026 8.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7939 -105.5484 -94.5636 13.9414 0.0101 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -885.110394105 Eh
Zero-point correction 0.139148 Eh
Thermal correction to Energy 0.152353 Eh
Thermal correction to Enthalpy 0.153297 Eh
Thermal correction to Gibbs Free Energy 0.097487 Eh
Sum of electronic and zero-point Energies -884.971246 Eh
Sum of electronic and thermal Energies -884.958041 Eh
Sum of electronic and thermal Enthalpies -884.957097 Eh
Sum of electronic and thermal Free Energies -885.012907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3610 -5.0044 0.0026 8.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9186 -105.3030 -94.5636 -14.4995 -0.0092 0.0015

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