GENERAL INFO

Title: 000261852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168867
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: -759.319734403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4641 1.4274 0.6501 8.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3558 -98.1790 -93.3430 2.3365 -1.2017 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -759.319686307 Eh
Zero-point correction 0.194035 Eh
Thermal correction to Energy 0.206713 Eh
Thermal correction to Enthalpy 0.207657 Eh
Thermal correction to Gibbs Free Energy 0.154618 Eh
Sum of electronic and zero-point Energies -759.125651 Eh
Sum of electronic and thermal Energies -759.112973 Eh
Sum of electronic and thermal Enthalpies -759.112029 Eh
Sum of electronic and thermal Free Energies -759.165068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7453 -3.7571 0.0026 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5811 -97.2499 -93.2212 0.5988 0.0280 0.0253

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