GENERAL INFO

Title: 000242122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4
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: -719.273072404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5072 1.3976 2.5996 8.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0336 -104.8816 -110.1445 3.2621 5.1218 -5.0972

JOB |

Energies

Energy Value Units
SCF Done: -719.273062293 Eh
Zero-point correction 0.198739 Eh
Thermal correction to Energy 0.213782 Eh
Thermal correction to Enthalpy 0.214727 Eh
Thermal correction to Gibbs Free Energy 0.156753 Eh
Sum of electronic and zero-point Energies -719.074323 Eh
Sum of electronic and thermal Energies -719.059280 Eh
Sum of electronic and thermal Enthalpies -719.058336 Eh
Sum of electronic and thermal Free Energies -719.116309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3534 -0.9356 -3.1815 8.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2162 -102.4404 -112.1723 1.3308 5.4784 -2.6325

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