GENERAL INFO

Title: 000296973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4
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: -795.332372197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2449 3.5229 2.9717 7.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5713 -116.4370 -115.4559 1.8358 2.8106 -4.2900

JOB |

Energies

Energy Value Units
SCF Done: -795.332364700 Eh
Zero-point correction 0.209188 Eh
Thermal correction to Energy 0.225084 Eh
Thermal correction to Enthalpy 0.226029 Eh
Thermal correction to Gibbs Free Energy 0.167152 Eh
Sum of electronic and zero-point Energies -795.123177 Eh
Sum of electronic and thermal Energies -795.107280 Eh
Sum of electronic and thermal Enthalpies -795.106336 Eh
Sum of electronic and thermal Free Energies -795.165212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0535 -3.5820 -3.2810 7.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0026 -116.0357 -116.0156 -0.9838 -2.4327 -4.3737

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