GENERAL INFO

Title: 000171660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107914
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: -626.112517664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2843 -4.9597 -0.0002 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7672 -72.7899 -92.4342 12.5707 0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -626.112520460 Eh
Zero-point correction 0.183488 Eh
Thermal correction to Energy 0.194580 Eh
Thermal correction to Enthalpy 0.195524 Eh
Thermal correction to Gibbs Free Energy 0.146841 Eh
Sum of electronic and zero-point Energies -625.929032 Eh
Sum of electronic and thermal Energies -625.917940 Eh
Sum of electronic and thermal Enthalpies -625.916996 Eh
Sum of electronic and thermal Free Energies -625.965680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 5.0127 -0.0002 5.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9863 -73.8146 -92.4342 12.5849 -0.0005 -0.0010

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