GENERAL INFO

Title: 000262368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O6
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: -1098.82999297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1542 0.2016 -0.7581 4.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5427 -145.9638 -129.9948 1.6433 -5.9023 0.2581

JOB |

Energies

Energy Value Units
SCF Done: -1098.83000481 Eh
Zero-point correction 0.219791 Eh
Thermal correction to Energy 0.239301 Eh
Thermal correction to Enthalpy 0.240245 Eh
Thermal correction to Gibbs Free Energy 0.169217 Eh
Sum of electronic and zero-point Energies -1098.610214 Eh
Sum of electronic and thermal Energies -1098.590704 Eh
Sum of electronic and thermal Enthalpies -1098.589760 Eh
Sum of electronic and thermal Free Energies -1098.660788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1706 0.0325 -0.6914 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7689 -144.2910 -131.3094 -0.1638 6.5662 -4.9285

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