GENERAL INFO

Title: 000241923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146817
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: -892.805393863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9838 3.3032 2.5880 7.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4693 -114.6086 -106.0198 3.3957 4.1792 1.2711

JOB |

Energies

Energy Value Units
SCF Done: -892.805371420 Eh
Zero-point correction 0.249673 Eh
Thermal correction to Energy 0.266602 Eh
Thermal correction to Enthalpy 0.267547 Eh
Thermal correction to Gibbs Free Energy 0.203240 Eh
Sum of electronic and zero-point Energies -892.555698 Eh
Sum of electronic and thermal Energies -892.538769 Eh
Sum of electronic and thermal Enthalpies -892.537825 Eh
Sum of electronic and thermal Free Energies -892.602132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1709 3.5489 -1.6541 7.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5688 -105.9914 -114.3255 3.5877 -0.2669 2.3963

Report data Creative Commons License
This HTML file Creative Commons License