GENERAL INFO

Title: 000084628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 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: -885.036064747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0053 -1.6524 0.0001 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8511 -77.1639 -104.6567 15.9324 0.0023 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -885.036061319 Eh
Zero-point correction 0.137795 Eh
Thermal correction to Energy 0.149757 Eh
Thermal correction to Enthalpy 0.150701 Eh
Thermal correction to Gibbs Free Energy 0.099301 Eh
Sum of electronic and zero-point Energies -884.898266 Eh
Sum of electronic and thermal Energies -884.886304 Eh
Sum of electronic and thermal Enthalpies -884.885360 Eh
Sum of electronic and thermal Free Energies -884.936760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0307 1.6055 -0.0001 3.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2682 -76.6560 -104.6567 15.1267 -0.0055 -0.0140

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