GENERAL INFO

Title: 000281805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2
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: -892.964298973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 6.7025 0.0010 6.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4746 -113.3600 -111.5221 5.2994 -0.0241 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -892.964296036 Eh
Zero-point correction 0.252015 Eh
Thermal correction to Energy 0.268346 Eh
Thermal correction to Enthalpy 0.269290 Eh
Thermal correction to Gibbs Free Energy 0.205919 Eh
Sum of electronic and zero-point Energies -892.712281 Eh
Sum of electronic and thermal Energies -892.695950 Eh
Sum of electronic and thermal Enthalpies -892.695006 Eh
Sum of electronic and thermal Free Energies -892.758377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9033 6.6972 0.0010 6.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6494 -113.0643 -111.5220 4.3566 -0.0242 0.0037

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