GENERAL INFO

Title: 000256670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4
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: -911.787459211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2320 0.6043 -0.0077 4.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1867 -112.3684 -109.3608 -12.3268 0.2763 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -911.787456588 Eh
Zero-point correction 0.230277 Eh
Thermal correction to Energy 0.247546 Eh
Thermal correction to Enthalpy 0.248490 Eh
Thermal correction to Gibbs Free Energy 0.183455 Eh
Sum of electronic and zero-point Energies -911.557179 Eh
Sum of electronic and thermal Energies -911.539911 Eh
Sum of electronic and thermal Enthalpies -911.538967 Eh
Sum of electronic and thermal Free Energies -911.604002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 0.6185 -0.0074 4.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8884 -112.4296 -109.3610 -12.4143 0.0057 -0.0077

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