GENERAL INFO

Title: 000063190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 4 O 1
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: -947.994216340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -1.1996 1.5339 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5112 -112.8164 -133.0767 -0.9089 -8.9939 4.3688

JOB |

Energies

Energy Value Units
SCF Done: -947.994219168 Eh
Zero-point correction 0.254509 Eh
Thermal correction to Energy 0.270980 Eh
Thermal correction to Enthalpy 0.271924 Eh
Thermal correction to Gibbs Free Energy 0.209012 Eh
Sum of electronic and zero-point Energies -947.739711 Eh
Sum of electronic and thermal Energies -947.723239 Eh
Sum of electronic and thermal Enthalpies -947.722295 Eh
Sum of electronic and thermal Free Energies -947.785208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0051 1.2590 1.5755 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7421 -112.3817 -133.2820 -1.2161 8.7629 -4.0532

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