GENERAL INFO

Title: 000153615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98133
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: -626.108564048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0677 -2.0485 0.0903 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1462 -74.5980 -92.2440 6.3673 -0.2758 -0.6759

JOB |

Energies

Energy Value Units
SCF Done: -626.108562436 Eh
Zero-point correction 0.183809 Eh
Thermal correction to Energy 0.194607 Eh
Thermal correction to Enthalpy 0.195551 Eh
Thermal correction to Gibbs Free Energy 0.145920 Eh
Sum of electronic and zero-point Energies -625.924753 Eh
Sum of electronic and thermal Energies -625.913956 Eh
Sum of electronic and thermal Enthalpies -625.913011 Eh
Sum of electronic and thermal Free Energies -625.962642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0794 2.0270 -0.0176 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1681 -74.7266 -92.2690 -6.3525 0.0565 0.0355

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