GENERAL INFO

Title: 000274970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2
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: -853.787379933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4450 -6.4648 0.0010 7.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2647 -91.7825 -115.9770 7.7898 -0.0041 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -853.787372357 Eh
Zero-point correction 0.227209 Eh
Thermal correction to Energy 0.242494 Eh
Thermal correction to Enthalpy 0.243439 Eh
Thermal correction to Gibbs Free Energy 0.184241 Eh
Sum of electronic and zero-point Energies -853.560164 Eh
Sum of electronic and thermal Energies -853.544878 Eh
Sum of electronic and thermal Enthalpies -853.543934 Eh
Sum of electronic and thermal Free Energies -853.603131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6659 6.3421 0.0010 7.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5462 -92.4841 -115.9770 7.6743 0.0042 0.0028

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