GENERAL INFO

Title: 000278681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O3
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: -1044.12370125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6611 0.7984 -0.8808 9.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0479 -137.0516 -142.4671 6.2014 -13.1570 2.6503

JOB |

Energies

Energy Value Units
SCF Done: -1044.12370280 Eh
Zero-point correction 0.264357 Eh
Thermal correction to Energy 0.284225 Eh
Thermal correction to Enthalpy 0.285169 Eh
Thermal correction to Gibbs Free Energy 0.211827 Eh
Sum of electronic and zero-point Energies -1043.859345 Eh
Sum of electronic and thermal Energies -1043.839478 Eh
Sum of electronic and thermal Enthalpies -1043.838533 Eh
Sum of electronic and thermal Free Energies -1043.911875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6510 1.2459 0.2294 9.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2981 -142.7829 -136.1814 15.0439 1.6687 -1.0721

Report data Creative Commons License
This HTML file Creative Commons License