GENERAL INFO

Title: 000257308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -645.002876309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4401 -0.1180 -0.2670 0.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0573 -86.5361 -80.6978 6.2897 -1.0748 2.4823

JOB |

Energies

Energy Value Units
SCF Done: -645.002924842 Eh
Zero-point correction 0.162538 Eh
Thermal correction to Energy 0.173727 Eh
Thermal correction to Enthalpy 0.174671 Eh
Thermal correction to Gibbs Free Energy 0.123930 Eh
Sum of electronic and zero-point Energies -644.840387 Eh
Sum of electronic and thermal Energies -644.829198 Eh
Sum of electronic and thermal Enthalpies -644.828254 Eh
Sum of electronic and thermal Free Energies -644.878995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4688 0.1096 -0.2172 0.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4828 -83.6272 -83.1369 4.9751 4.7090 -3.4227

Report data Creative Commons License
This HTML file Creative Commons License