GENERAL INFO

Title: 000244290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O6
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: -985.975050873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5937 0.2792 -0.0930 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4617 -112.9575 -109.4725 -3.0311 7.5906 -5.7349

JOB |

Energies

Energy Value Units
SCF Done: -985.975074458 Eh
Zero-point correction 0.226866 Eh
Thermal correction to Energy 0.245343 Eh
Thermal correction to Enthalpy 0.246287 Eh
Thermal correction to Gibbs Free Energy 0.177992 Eh
Sum of electronic and zero-point Energies -985.748209 Eh
Sum of electronic and thermal Energies -985.729732 Eh
Sum of electronic and thermal Enthalpies -985.728787 Eh
Sum of electronic and thermal Free Energies -985.797082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6017 0.0324 0.1119 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8746 -109.5645 -112.5208 -7.0599 -2.8658 6.1022

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