GENERAL INFO

Title: 000154729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 6
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: -1151.63406842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3835 -1.9221 0.0020 3.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3989 -133.7516 -143.7441 -22.3470 0.0157 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -1151.63408814 Eh
Zero-point correction 0.192610 Eh
Thermal correction to Energy 0.208761 Eh
Thermal correction to Enthalpy 0.209705 Eh
Thermal correction to Gibbs Free Energy 0.148191 Eh
Sum of electronic and zero-point Energies -1151.441478 Eh
Sum of electronic and thermal Energies -1151.425328 Eh
Sum of electronic and thermal Enthalpies -1151.424383 Eh
Sum of electronic and thermal Free Energies -1151.485897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4733 -1.7544 -0.0018 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4585 -131.5334 -143.7451 22.1929 0.0195 0.0301

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