GENERAL INFO

Title: 000219372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.415105511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3997 -2.7786 1.1730 7.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7896 -88.9417 -99.5982 -18.8080 -2.6836 -0.1203

JOB |

Energies

Energy Value Units
SCF Done: -834.415126910 Eh
Zero-point correction 0.196525 Eh
Thermal correction to Energy 0.211862 Eh
Thermal correction to Enthalpy 0.212806 Eh
Thermal correction to Gibbs Free Energy 0.153329 Eh
Sum of electronic and zero-point Energies -834.218602 Eh
Sum of electronic and thermal Energies -834.203265 Eh
Sum of electronic and thermal Enthalpies -834.202321 Eh
Sum of electronic and thermal Free Energies -834.261798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3166 3.1679 0.5304 7.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1829 -90.9161 -99.8762 -19.4730 4.8055 0.5009

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