GENERAL INFO

Title: 000221615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3
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: -1006.11698126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0620 3.3006 -2.7034 4.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5393 -123.5708 -131.3146 -15.6975 15.0530 -3.6945

JOB |

Energies

Energy Value Units
SCF Done: -1006.11700374 Eh
Zero-point correction 0.259197 Eh
Thermal correction to Energy 0.278607 Eh
Thermal correction to Enthalpy 0.279551 Eh
Thermal correction to Gibbs Free Energy 0.207721 Eh
Sum of electronic and zero-point Energies -1005.857807 Eh
Sum of electronic and thermal Energies -1005.838397 Eh
Sum of electronic and thermal Enthalpies -1005.837452 Eh
Sum of electronic and thermal Free Energies -1005.909282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1011 -4.2564 0.0398 4.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6125 -122.0378 -131.8435 21.0186 -2.2786 2.5153

Report data Creative Commons License
This HTML file Creative Commons License