GENERAL INFO

Title: 000299953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15FN6O4
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: -1194.11179697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4338 -2.1619 -1.2397 6.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3714 -143.5548 -130.0018 -3.8019 10.1603 6.5816

JOB |

Energies

Energy Value Units
SCF Done: -1194.11184316 Eh
Zero-point correction 0.285283 Eh
Thermal correction to Energy 0.306715 Eh
Thermal correction to Enthalpy 0.307659 Eh
Thermal correction to Gibbs Free Energy 0.233557 Eh
Sum of electronic and zero-point Energies -1193.826560 Eh
Sum of electronic and thermal Energies -1193.805128 Eh
Sum of electronic and thermal Enthalpies -1193.804184 Eh
Sum of electronic and thermal Free Energies -1193.878286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2137 -2.8134 -1.0398 6.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2464 -130.0896 -148.0464 5.1749 4.9039 5.2038

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