GENERAL INFO

Title: 000100685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 3
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: -851.592478906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 2.4547 0.5040 4.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0062 -97.4351 -104.7959 -10.5070 1.1960 1.0484

JOB |

Energies

Energy Value Units
SCF Done: -851.592473264 Eh
Zero-point correction 0.196911 Eh
Thermal correction to Energy 0.211079 Eh
Thermal correction to Enthalpy 0.212024 Eh
Thermal correction to Gibbs Free Energy 0.156044 Eh
Sum of electronic and zero-point Energies -851.395562 Eh
Sum of electronic and thermal Energies -851.381394 Eh
Sum of electronic and thermal Enthalpies -851.380450 Eh
Sum of electronic and thermal Free Energies -851.436429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3210 -2.5109 0.5123 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7063 -97.3963 -104.7988 -9.2631 -1.2398 -0.9976

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