GENERAL INFO

Title: 000276004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.733979212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0697 -5.1435 0.0022 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9052 -99.9739 -100.6286 3.0976 -0.0097 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -835.733979241 Eh
Zero-point correction 0.218718 Eh
Thermal correction to Energy 0.235348 Eh
Thermal correction to Enthalpy 0.236293 Eh
Thermal correction to Gibbs Free Energy 0.172259 Eh
Sum of electronic and zero-point Energies -835.515261 Eh
Sum of electronic and thermal Energies -835.498631 Eh
Sum of electronic and thermal Enthalpies -835.497687 Eh
Sum of electronic and thermal Free Energies -835.561720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0693 -5.1438 0.0001 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8877 -100.0619 -100.6286 -3.9453 -0.0017 0.0005

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