GENERAL INFO

Title: 000267484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.635528495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8667 -5.8851 0.6333 5.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9271 -98.0770 -109.4424 -2.6390 -1.4813 -1.2836

JOB |

Energies

Energy Value Units
SCF Done: -836.635496571 Eh
Zero-point correction 0.226153 Eh
Thermal correction to Energy 0.242325 Eh
Thermal correction to Enthalpy 0.243269 Eh
Thermal correction to Gibbs Free Energy 0.180501 Eh
Sum of electronic and zero-point Energies -836.409343 Eh
Sum of electronic and thermal Energies -836.393172 Eh
Sum of electronic and thermal Enthalpies -836.392227 Eh
Sum of electronic and thermal Free Energies -836.454996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2001 5.8607 -0.0416 5.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0882 -98.0548 -109.6508 4.0821 -0.0993 0.0726

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