GENERAL INFO

Title: 000248643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.409231102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1371 -0.4173 -2.0467 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0535 -90.6518 -96.8631 8.2666 2.1903 -2.3862

JOB |

Energies

Energy Value Units
SCF Done: -759.409213950 Eh
Zero-point correction 0.193984 Eh
Thermal correction to Energy 0.208027 Eh
Thermal correction to Enthalpy 0.208972 Eh
Thermal correction to Gibbs Free Energy 0.151345 Eh
Sum of electronic and zero-point Energies -759.215230 Eh
Sum of electronic and thermal Energies -759.201187 Eh
Sum of electronic and thermal Enthalpies -759.200242 Eh
Sum of electronic and thermal Free Energies -759.257869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9851 1.0655 -2.1128 4.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3246 -90.3500 -98.4534 6.2429 5.4594 2.4828

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