GENERAL INFO

Title: 000288259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2
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: -948.072637550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9351 -0.0011 0.0008 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4865 -137.4051 -125.9985 0.0022 -0.0010 4.0452

JOB |

Energies

Energy Value Units
SCF Done: -948.072608994 Eh
Zero-point correction 0.259001 Eh
Thermal correction to Energy 0.280419 Eh
Thermal correction to Enthalpy 0.281364 Eh
Thermal correction to Gibbs Free Energy 0.208205 Eh
Sum of electronic and zero-point Energies -947.813608 Eh
Sum of electronic and thermal Energies -947.792190 Eh
Sum of electronic and thermal Enthalpies -947.791245 Eh
Sum of electronic and thermal Free Energies -947.864404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9350 -0.0001 0.0005 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4398 -137.7401 -125.6663 0.0021 0.0012 -3.5295

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