GENERAL INFO

Title: 000291163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O8
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: -1213.53814430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 -3.8653 3.0687 4.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8953 -145.6259 -134.0914 7.0186 4.6998 -11.7237

JOB |

Energies

Energy Value Units
SCF Done: -1213.53812426 Eh
Zero-point correction 0.267345 Eh
Thermal correction to Energy 0.290643 Eh
Thermal correction to Enthalpy 0.291587 Eh
Thermal correction to Gibbs Free Energy 0.209742 Eh
Sum of electronic and zero-point Energies -1213.270779 Eh
Sum of electronic and thermal Energies -1213.247481 Eh
Sum of electronic and thermal Enthalpies -1213.246537 Eh
Sum of electronic and thermal Free Energies -1213.328382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6592 3.9840 -2.8626 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1304 -123.6367 -144.5764 -6.7267 -18.7891 -5.3160

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