GENERAL INFO

Title: 000233211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N3O6
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: -1151.74993761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9950 -4.9460 1.2267 8.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3266 -138.3591 -132.0726 -18.0676 7.0635 6.3876

JOB |

Energies

Energy Value Units
SCF Done: -1151.74993921 Eh
Zero-point correction 0.194047 Eh
Thermal correction to Energy 0.212304 Eh
Thermal correction to Enthalpy 0.213249 Eh
Thermal correction to Gibbs Free Energy 0.145622 Eh
Sum of electronic and zero-point Energies -1151.555892 Eh
Sum of electronic and thermal Energies -1151.537635 Eh
Sum of electronic and thermal Enthalpies -1151.536691 Eh
Sum of electronic and thermal Free Energies -1151.604317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9019 5.1945 -0.5328 8.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6511 -139.2068 -129.9444 19.3043 -4.0045 4.2295

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