GENERAL INFO

Title: 000258893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3
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: -626.049806937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0095 5.3691 0.0736 8.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4107 -82.5739 -89.0456 -0.6396 0.8326 5.5179

JOB |

Energies

Energy Value Units
SCF Done: -626.049795222 Eh
Zero-point correction 0.180749 Eh
Thermal correction to Energy 0.193292 Eh
Thermal correction to Enthalpy 0.194236 Eh
Thermal correction to Gibbs Free Energy 0.141522 Eh
Sum of electronic and zero-point Energies -625.869046 Eh
Sum of electronic and thermal Energies -625.856503 Eh
Sum of electronic and thermal Enthalpies -625.855559 Eh
Sum of electronic and thermal Free Energies -625.908273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2784 -4.9983 -0.0763 8.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1234 -83.0241 -89.3177 -0.4877 -1.2773 -5.3918

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