GENERAL INFO

Title: 000097626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 1 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: -943.932135715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8015 0.0001 -0.0027 0.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4724 -110.3664 -83.8976 0.0004 0.0125 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -943.932135718 Eh
Zero-point correction 0.093062 Eh
Thermal correction to Energy 0.104729 Eh
Thermal correction to Enthalpy 0.105673 Eh
Thermal correction to Gibbs Free Energy 0.054091 Eh
Sum of electronic and zero-point Energies -943.839074 Eh
Sum of electronic and thermal Energies -943.827407 Eh
Sum of electronic and thermal Enthalpies -943.826463 Eh
Sum of electronic and thermal Free Energies -943.878045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8015 0.0000 0.0027 0.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4474 -110.3664 -83.8975 0.0000 -0.0112 0.0454

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