GENERAL INFO

Title: 000291071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182160
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: -892.865414634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1612 -5.5803 1.8812 8.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5990 -103.8851 -123.3968 -29.4447 9.3375 -2.0462

JOB |

Energies

Energy Value Units
SCF Done: -892.865417572 Eh
Zero-point correction 0.250261 Eh
Thermal correction to Energy 0.267661 Eh
Thermal correction to Enthalpy 0.268605 Eh
Thermal correction to Gibbs Free Energy 0.201615 Eh
Sum of electronic and zero-point Energies -892.615157 Eh
Sum of electronic and thermal Energies -892.597757 Eh
Sum of electronic and thermal Enthalpies -892.596813 Eh
Sum of electronic and thermal Free Energies -892.663803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0749 5.9752 -0.1672 8.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0697 -105.0449 -122.9670 30.8279 -0.6265 0.8816

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