GENERAL INFO

Title: 000228623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4
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: -718.130930956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5790 -2.5871 -0.4533 7.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6205 -92.3432 -110.8489 -11.7058 -4.5892 8.5892

JOB |

Energies

Energy Value Units
SCF Done: -718.130914815 Eh
Zero-point correction 0.177048 Eh
Thermal correction to Energy 0.191180 Eh
Thermal correction to Enthalpy 0.192124 Eh
Thermal correction to Gibbs Free Energy 0.133760 Eh
Sum of electronic and zero-point Energies -717.953866 Eh
Sum of electronic and thermal Energies -717.939735 Eh
Sum of electronic and thermal Enthalpies -717.938791 Eh
Sum of electronic and thermal Free Energies -717.997155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7371 2.1882 -0.0175 7.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2736 -87.3033 -114.1873 -11.4867 0.1011 -0.1778

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