GENERAL INFO

Title: 000259400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O8
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: -1134.96012801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7472 -0.8032 -0.5135 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3538 -111.0779 -124.1086 -12.2663 12.8993 6.0675

JOB |

Energies

Energy Value Units
SCF Done: -1134.96011783 Eh
Zero-point correction 0.208774 Eh
Thermal correction to Energy 0.229634 Eh
Thermal correction to Enthalpy 0.230578 Eh
Thermal correction to Gibbs Free Energy 0.155126 Eh
Sum of electronic and zero-point Energies -1134.751344 Eh
Sum of electronic and thermal Energies -1134.730484 Eh
Sum of electronic and thermal Enthalpies -1134.729540 Eh
Sum of electronic and thermal Free Energies -1134.804992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8068 -0.1578 0.2820 6.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9658 -113.6394 -120.8775 11.9610 11.8762 -8.9439

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