GENERAL INFO

Title: 000273761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5
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: -1024.87547639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5624 -3.3556 -0.3242 7.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1323 -139.1478 -111.8196 10.7117 2.0935 -0.9982

JOB |

Energies

Energy Value Units
SCF Done: -1024.87549492 Eh
Zero-point correction 0.238010 Eh
Thermal correction to Energy 0.257206 Eh
Thermal correction to Enthalpy 0.258150 Eh
Thermal correction to Gibbs Free Energy 0.188207 Eh
Sum of electronic and zero-point Energies -1024.637485 Eh
Sum of electronic and thermal Energies -1024.618289 Eh
Sum of electronic and thermal Enthalpies -1024.617345 Eh
Sum of electronic and thermal Free Energies -1024.687288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5275 -3.4191 -0.3578 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7830 -137.9754 -112.6604 -11.1535 -0.3015 -4.8999

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