GENERAL INFO

Title: 000253643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FN5O7
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: -1518.88801065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7906 1.6812 -5.3777 6.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3826 -155.3789 -163.2065 17.1002 -8.3480 -20.7611

JOB |

Energies

Energy Value Units
SCF Done: -1518.88796714 Eh
Zero-point correction 0.344269 Eh
Thermal correction to Energy 0.372332 Eh
Thermal correction to Enthalpy 0.373276 Eh
Thermal correction to Gibbs Free Energy 0.280983 Eh
Sum of electronic and zero-point Energies -1518.543698 Eh
Sum of electronic and thermal Energies -1518.515635 Eh
Sum of electronic and thermal Enthalpies -1518.514691 Eh
Sum of electronic and thermal Free Energies -1518.606984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 5.8880 0.7322 6.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1938 -147.2983 -178.3226 -21.4216 12.9891 -9.4577

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