GENERAL INFO

Title: 000019431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5 O 8
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: -1104.37523339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 2.1154 -0.4883 5.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5831 -120.9280 -106.7574 -8.3907 1.3379 1.8792

JOB |

Energies

Energy Value Units
SCF Done: -1104.37523063 Eh
Zero-point correction 0.119182 Eh
Thermal correction to Energy 0.135274 Eh
Thermal correction to Enthalpy 0.136218 Eh
Thermal correction to Gibbs Free Energy 0.074283 Eh
Sum of electronic and zero-point Energies -1104.256049 Eh
Sum of electronic and thermal Energies -1104.239957 Eh
Sum of electronic and thermal Enthalpies -1104.239013 Eh
Sum of electronic and thermal Free Energies -1104.300948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5953 2.2946 0.2608 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0929 -120.7292 -106.5209 8.0602 0.7519 -0.4478

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