GENERAL INFO

Title: 000258045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.616984425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2003 6.4098 0.2179 6.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3732 -104.4655 -102.8309 -19.4840 1.3230 3.2751

JOB |

Energies

Energy Value Units
SCF Done: -836.616972406 Eh
Zero-point correction 0.227123 Eh
Thermal correction to Energy 0.242686 Eh
Thermal correction to Enthalpy 0.243630 Eh
Thermal correction to Gibbs Free Energy 0.182771 Eh
Sum of electronic and zero-point Energies -836.389849 Eh
Sum of electronic and thermal Energies -836.374287 Eh
Sum of electronic and thermal Enthalpies -836.373343 Eh
Sum of electronic and thermal Free Energies -836.434201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 6.4631 -0.4037 6.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7934 -105.4863 -103.5098 -18.5744 2.9707 3.6186

Report data Creative Commons License
This HTML file Creative Commons License