GENERAL INFO

Title: 000085486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 1 N 2 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: -853.046005919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -0.0789 -0.9527 4.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8459 -85.6847 -82.7433 6.3325 -0.4170 -0.9638

JOB |

Energies

Energy Value Units
SCF Done: -853.046001129 Eh
Zero-point correction 0.113313 Eh
Thermal correction to Energy 0.127561 Eh
Thermal correction to Enthalpy 0.128505 Eh
Thermal correction to Gibbs Free Energy 0.069287 Eh
Sum of electronic and zero-point Energies -852.932688 Eh
Sum of electronic and thermal Energies -852.918440 Eh
Sum of electronic and thermal Enthalpies -852.917496 Eh
Sum of electronic and thermal Free Energies -852.976714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1303 0.0733 -1.0376 4.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6005 -86.1627 -82.4260 6.0419 0.4903 0.4245

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