GENERAL INFO

Title: 000083188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51959
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: -851.468251682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -2.2376 0.4911 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9352 -96.7604 -104.8634 7.9122 -0.7129 0.2527

JOB |

Energies

Energy Value Units
SCF Done: -851.468251683 Eh
Zero-point correction 0.194138 Eh
Thermal correction to Energy 0.208791 Eh
Thermal correction to Enthalpy 0.209736 Eh
Thermal correction to Gibbs Free Energy 0.150064 Eh
Sum of electronic and zero-point Energies -851.274113 Eh
Sum of electronic and thermal Energies -851.259460 Eh
Sum of electronic and thermal Enthalpies -851.258516 Eh
Sum of electronic and thermal Free Energies -851.318188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0434 -2.2327 0.5414 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8896 -96.6766 -104.8763 7.6607 -0.9038 0.0788

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