GENERAL INFO

Title: 000222205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O7
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: -1099.19575590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8495 4.5375 -4.7466 8.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7970 -116.2641 -128.1779 -6.2164 4.0433 7.3788

JOB |

Energies

Energy Value Units
SCF Done: -1099.19573862 Eh
Zero-point correction 0.236999 Eh
Thermal correction to Energy 0.257174 Eh
Thermal correction to Enthalpy 0.258118 Eh
Thermal correction to Gibbs Free Energy 0.182901 Eh
Sum of electronic and zero-point Energies -1098.958740 Eh
Sum of electronic and thermal Energies -1098.938565 Eh
Sum of electronic and thermal Enthalpies -1098.937621 Eh
Sum of electronic and thermal Free Energies -1099.012837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8385 -4.9481 4.3289 8.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1593 -117.1941 -126.8961 6.7974 -4.2508 8.3418

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