GENERAL INFO

Title: 000262061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168723
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: -1098.84269368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2186 -0.5064 0.3703 6.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8126 -138.2434 -133.5201 0.2712 -0.4645 10.1620

JOB |

Energies

Energy Value Units
SCF Done: -1098.84266294 Eh
Zero-point correction 0.220254 Eh
Thermal correction to Energy 0.239755 Eh
Thermal correction to Enthalpy 0.240699 Eh
Thermal correction to Gibbs Free Energy 0.167573 Eh
Sum of electronic and zero-point Energies -1098.622409 Eh
Sum of electronic and thermal Energies -1098.602908 Eh
Sum of electronic and thermal Enthalpies -1098.601964 Eh
Sum of electronic and thermal Free Energies -1098.675090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2271 0.5411 0.0063 6.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3649 -146.2895 -125.4507 0.4043 0.0324 0.2619

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