GENERAL INFO

Title: 000284569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179837
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: -719.342292168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2890 -0.0615 0.2756 13.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4081 -105.8198 -105.9996 -1.8143 1.6990 5.3149

JOB |

Energies

Energy Value Units
SCF Done: -719.342294455 Eh
Zero-point correction 0.198438 Eh
Thermal correction to Energy 0.214903 Eh
Thermal correction to Enthalpy 0.215847 Eh
Thermal correction to Gibbs Free Energy 0.153350 Eh
Sum of electronic and zero-point Energies -719.143856 Eh
Sum of electronic and thermal Energies -719.127391 Eh
Sum of electronic and thermal Enthalpies -719.126447 Eh
Sum of electronic and thermal Free Energies -719.188945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2916 0.1946 -0.0034 13.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9087 -111.3825 -100.5907 -2.4031 -0.0025 0.0353

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