GENERAL INFO

Title: 000289045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O6
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: -985.879951505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4160 -1.2048 1.6593 5.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4063 -117.9406 -113.7757 -15.9149 -0.6527 -0.4459

JOB |

Energies

Energy Value Units
SCF Done: -985.879916190 Eh
Zero-point correction 0.226815 Eh
Thermal correction to Energy 0.244413 Eh
Thermal correction to Enthalpy 0.245357 Eh
Thermal correction to Gibbs Free Energy 0.181801 Eh
Sum of electronic and zero-point Energies -985.653102 Eh
Sum of electronic and thermal Energies -985.635503 Eh
Sum of electronic and thermal Enthalpies -985.634559 Eh
Sum of electronic and thermal Free Energies -985.698116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4493 -1.4485 1.3200 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4369 -119.8941 -113.8047 -14.2031 2.6406 -1.0413

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