GENERAL INFO

Title: 000083187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 1
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: -663.198230990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 0.8478 -0.5909 1.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5689 -91.6607 -90.3718 -5.6181 3.7451 -0.2862

JOB |

Energies

Energy Value Units
SCF Done: -663.198236502 Eh
Zero-point correction 0.181154 Eh
Thermal correction to Energy 0.192994 Eh
Thermal correction to Enthalpy 0.193938 Eh
Thermal correction to Gibbs Free Energy 0.141383 Eh
Sum of electronic and zero-point Energies -663.017082 Eh
Sum of electronic and thermal Energies -663.005243 Eh
Sum of electronic and thermal Enthalpies -663.004299 Eh
Sum of electronic and thermal Free Energies -663.056853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 0.8485 -0.5814 1.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6604 -91.5453 -90.4647 -6.0913 3.3866 -0.2750

Report data Creative Commons License
This HTML file Creative Commons License