GENERAL INFO

Title: 000268563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164432
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: -1518.89230652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5576 0.1482 1.2344 3.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1569 -138.5437 -166.8482 -20.3690 2.0412 -15.4371

JOB |

Energies

Energy Value Units
SCF Done: -1518.89222188 Eh
Zero-point correction 0.345201 Eh
Thermal correction to Energy 0.373687 Eh
Thermal correction to Enthalpy 0.374632 Eh
Thermal correction to Gibbs Free Energy 0.281925 Eh
Sum of electronic and zero-point Energies -1518.547020 Eh
Sum of electronic and thermal Energies -1518.518535 Eh
Sum of electronic and thermal Enthalpies -1518.517590 Eh
Sum of electronic and thermal Free Energies -1518.610297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5591 -1.0670 0.6306 3.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1087 -152.4425 -168.3926 -32.3076 -8.4237 9.5002

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