GENERAL INFO

Title: 000144912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 2 N 6 O 11
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: -1547.57658721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 -1.1993 -2.5509 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6923 -152.5606 -140.7787 7.1188 4.0263 5.2378

JOB |

Energies

Energy Value Units
SCF Done: -1547.57658345 Eh
Zero-point correction 0.165149 Eh
Thermal correction to Energy 0.189530 Eh
Thermal correction to Enthalpy 0.190474 Eh
Thermal correction to Gibbs Free Energy 0.104212 Eh
Sum of electronic and zero-point Energies -1547.411434 Eh
Sum of electronic and thermal Energies -1547.387054 Eh
Sum of electronic and thermal Enthalpies -1547.386110 Eh
Sum of electronic and thermal Free Energies -1547.472371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 1.2021 2.5370 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5992 -152.4551 -140.9945 -7.1825 -4.4012 5.1635

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