GENERAL INFO

Title: 000149607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 4
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: -718.191595651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -0.3740 -0.0252 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2348 -93.4805 -101.6877 12.4502 1.0862 0.6288

JOB |

Energies

Energy Value Units
SCF Done: -718.191586732 Eh
Zero-point correction 0.180775 Eh
Thermal correction to Energy 0.193184 Eh
Thermal correction to Enthalpy 0.194128 Eh
Thermal correction to Gibbs Free Energy 0.141642 Eh
Sum of electronic and zero-point Energies -718.010811 Eh
Sum of electronic and thermal Energies -717.998403 Eh
Sum of electronic and thermal Enthalpies -717.997459 Eh
Sum of electronic and thermal Free Energies -718.049945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 -0.4315 -0.0021 0.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8878 -91.6995 -101.7332 -12.7507 0.0442 0.0272

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