GENERAL INFO

Title: 000249774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153080
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: -626.063350413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 -6.3438 0.0055 6.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7229 -97.8252 -82.3876 4.9868 -0.0055 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -626.063351201 Eh
Zero-point correction 0.182152 Eh
Thermal correction to Energy 0.192181 Eh
Thermal correction to Enthalpy 0.193125 Eh
Thermal correction to Gibbs Free Energy 0.145890 Eh
Sum of electronic and zero-point Energies -625.881199 Eh
Sum of electronic and thermal Energies -625.871170 Eh
Sum of electronic and thermal Enthalpies -625.870226 Eh
Sum of electronic and thermal Free Energies -625.917461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6838 -6.3418 0.0006 6.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7532 -98.2277 -82.3876 5.0991 -0.0008 0.0021

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