GENERAL INFO

Title: 000253782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158051
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: -836.720837605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 7.2360 -0.0002 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0737 -92.8473 -112.3178 0.0065 0.0036 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -836.720837605 Eh
Zero-point correction 0.227785 Eh
Thermal correction to Energy 0.243877 Eh
Thermal correction to Enthalpy 0.244821 Eh
Thermal correction to Gibbs Free Energy 0.183012 Eh
Sum of electronic and zero-point Energies -836.493053 Eh
Sum of electronic and thermal Energies -836.476961 Eh
Sum of electronic and thermal Enthalpies -836.476017 Eh
Sum of electronic and thermal Free Energies -836.537826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.2360 0.0002 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0736 -92.9048 -112.3178 0.0000 -0.0036 -0.0011

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