GENERAL INFO

Title: 000253809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158054
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: -892.935452354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9230 -0.5699 0.3946 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0982 -119.3890 -113.9654 4.8450 -5.9701 0.2473

JOB |

Energies

Energy Value Units
SCF Done: -892.935455180 Eh
Zero-point correction 0.251075 Eh
Thermal correction to Energy 0.268716 Eh
Thermal correction to Enthalpy 0.269660 Eh
Thermal correction to Gibbs Free Energy 0.202880 Eh
Sum of electronic and zero-point Energies -892.684381 Eh
Sum of electronic and thermal Energies -892.666739 Eh
Sum of electronic and thermal Enthalpies -892.665795 Eh
Sum of electronic and thermal Free Energies -892.732575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5946 2.0279 -0.3802 5.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7828 -114.2922 -115.6171 -12.8321 0.7485 2.0134

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