GENERAL INFO

Title: 000148479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 N 3 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: -1300.72058635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 -2.6308 -0.0068 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0613 -166.1414 -139.6032 -0.8011 0.0415 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1300.72058678 Eh
Zero-point correction 0.178335 Eh
Thermal correction to Energy 0.197505 Eh
Thermal correction to Enthalpy 0.198449 Eh
Thermal correction to Gibbs Free Energy 0.128714 Eh
Sum of electronic and zero-point Energies -1300.542252 Eh
Sum of electronic and thermal Energies -1300.523082 Eh
Sum of electronic and thermal Enthalpies -1300.522138 Eh
Sum of electronic and thermal Free Energies -1300.591873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 -2.6294 0.0068 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0738 -166.3121 -139.6032 0.8044 0.0415 0.0084

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