GENERAL INFO

Title: 000298932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6FN5O9
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: -1547.49076352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 0.4004 -0.0166 0.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8057 -196.2873 -151.7008 -1.2289 -0.6336 -0.3391

JOB |

Energies

Energy Value Units
SCF Done: -1547.49076200 Eh
Zero-point correction 0.200211 Eh
Thermal correction to Energy 0.223044 Eh
Thermal correction to Enthalpy 0.223988 Eh
Thermal correction to Gibbs Free Energy 0.143377 Eh
Sum of electronic and zero-point Energies -1547.290551 Eh
Sum of electronic and thermal Energies -1547.267718 Eh
Sum of electronic and thermal Enthalpies -1547.266774 Eh
Sum of electronic and thermal Free Energies -1547.347385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6701 -0.4021 0.0182 0.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7836 -196.2801 -151.6977 1.1810 0.5882 -0.1094

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