GENERAL INFO

Title: 000229628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141443
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: -836.615646709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7831 1.6409 2.7122 4.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8510 -113.3027 -106.0456 -11.9749 -5.2173 -2.5196

JOB |

Energies

Energy Value Units
SCF Done: -836.615650480 Eh
Zero-point correction 0.227875 Eh
Thermal correction to Energy 0.242787 Eh
Thermal correction to Enthalpy 0.243731 Eh
Thermal correction to Gibbs Free Energy 0.184086 Eh
Sum of electronic and zero-point Energies -836.387776 Eh
Sum of electronic and thermal Energies -836.372863 Eh
Sum of electronic and thermal Enthalpies -836.371919 Eh
Sum of electronic and thermal Free Energies -836.431564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8054 -1.5665 2.7331 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9259 -112.7855 -105.8317 -12.3951 5.0659 2.3826

Report data Creative Commons License
This HTML file Creative Commons License