GENERAL INFO

Title: 000278788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O3
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: -928.726238439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9439 6.4887 0.2394 10.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7284 -119.4167 -115.7679 -9.6482 -0.7751 -0.2160

JOB |

Energies

Energy Value Units
SCF Done: -928.726205052 Eh
Zero-point correction 0.222232 Eh
Thermal correction to Energy 0.240162 Eh
Thermal correction to Enthalpy 0.241106 Eh
Thermal correction to Gibbs Free Energy 0.173822 Eh
Sum of electronic and zero-point Energies -928.503973 Eh
Sum of electronic and thermal Energies -928.486043 Eh
Sum of electronic and thermal Enthalpies -928.485099 Eh
Sum of electronic and thermal Free Energies -928.552383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2562 -6.0913 -0.0004 10.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5470 -121.2165 -115.7509 -9.6662 0.0985 0.0544

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