GENERAL INFO

Title: 000076139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 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: -626.111664393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5413 -0.4971 0.0004 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9441 -82.9309 -92.4910 2.3726 -0.0024 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -626.111660184 Eh
Zero-point correction 0.183113 Eh
Thermal correction to Energy 0.194023 Eh
Thermal correction to Enthalpy 0.194967 Eh
Thermal correction to Gibbs Free Energy 0.146763 Eh
Sum of electronic and zero-point Energies -625.928547 Eh
Sum of electronic and thermal Energies -625.917637 Eh
Sum of electronic and thermal Enthalpies -625.916693 Eh
Sum of electronic and thermal Free Energies -625.964897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5473 -0.4521 0.0004 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3680 -83.0033 -92.4909 1.8281 -0.0023 -0.0004

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