GENERAL INFO

Title: 000282008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191580
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: -834.517940249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4896 -0.0301 -1.9730 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4679 -98.2303 -99.5103 16.8756 -0.0953 -0.0955

JOB |

Energies

Energy Value Units
SCF Done: -834.517914583 Eh
Zero-point correction 0.192047 Eh
Thermal correction to Energy 0.208777 Eh
Thermal correction to Enthalpy 0.209722 Eh
Thermal correction to Gibbs Free Energy 0.146289 Eh
Sum of electronic and zero-point Energies -834.325868 Eh
Sum of electronic and thermal Energies -834.309137 Eh
Sum of electronic and thermal Enthalpies -834.308193 Eh
Sum of electronic and thermal Free Energies -834.371626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6164 0.3896 -1.6094 4.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3020 -103.5534 -97.7421 8.2527 7.9008 -1.4753

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