GENERAL INFO

Title: 000259274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O2
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: -776.263220288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9874 1.2359 -3.9049 5.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4195 -97.8425 -98.8214 8.0952 -16.6774 -3.9267

JOB |

Energies

Energy Value Units
SCF Done: -776.263207845 Eh
Zero-point correction 0.187918 Eh
Thermal correction to Energy 0.201662 Eh
Thermal correction to Enthalpy 0.202606 Eh
Thermal correction to Gibbs Free Energy 0.145062 Eh
Sum of electronic and zero-point Energies -776.075290 Eh
Sum of electronic and thermal Energies -776.061546 Eh
Sum of electronic and thermal Enthalpies -776.060602 Eh
Sum of electronic and thermal Free Energies -776.118146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 3.8024 -0.0075 5.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4363 -92.0553 -100.9106 -18.1055 0.0140 0.0496

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