GENERAL INFO

Title: 000225559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3
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: -664.041547158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9235 0.8082 -2.3316 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2671 -115.3474 -93.0890 -6.6396 8.3340 -6.4764

JOB |

Energies

Energy Value Units
SCF Done: -664.041556589 Eh
Zero-point correction 0.181584 Eh
Thermal correction to Energy 0.196544 Eh
Thermal correction to Enthalpy 0.197489 Eh
Thermal correction to Gibbs Free Energy 0.136567 Eh
Sum of electronic and zero-point Energies -663.859972 Eh
Sum of electronic and thermal Energies -663.845012 Eh
Sum of electronic and thermal Enthalpies -663.844068 Eh
Sum of electronic and thermal Free Energies -663.904990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8540 0.8866 -2.3890 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1807 -114.5513 -94.3670 -7.6224 7.7622 -7.2953

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