GENERAL INFO

Title: 000233036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.678651783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3258 -0.5838 -0.7387 4.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4917 -92.3860 -98.2793 6.9327 5.6511 6.3252

JOB |

Energies

Energy Value Units
SCF Done: -798.678676980 Eh
Zero-point correction 0.223089 Eh
Thermal correction to Energy 0.238274 Eh
Thermal correction to Enthalpy 0.239218 Eh
Thermal correction to Gibbs Free Energy 0.179943 Eh
Sum of electronic and zero-point Energies -798.455588 Eh
Sum of electronic and thermal Energies -798.440403 Eh
Sum of electronic and thermal Enthalpies -798.439459 Eh
Sum of electronic and thermal Free Energies -798.498734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3305 0.9166 -0.0030 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5427 -88.2472 -102.2275 8.5540 -0.0227 -0.0140

Report data Creative Commons License
This HTML file Creative Commons License