GENERAL INFO

Title: 000243597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12FN5O2
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: -1025.25859226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7796 -4.8598 1.9526 5.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8060 -114.7810 -121.0864 -13.2700 2.7467 -3.1337

JOB |

Energies

Energy Value Units
SCF Done: -1025.25857712 Eh
Zero-point correction 0.240332 Eh
Thermal correction to Energy 0.258605 Eh
Thermal correction to Enthalpy 0.259549 Eh
Thermal correction to Gibbs Free Energy 0.192071 Eh
Sum of electronic and zero-point Energies -1025.018245 Eh
Sum of electronic and thermal Energies -1024.999972 Eh
Sum of electronic and thermal Enthalpies -1024.999028 Eh
Sum of electronic and thermal Free Energies -1025.066506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 4.9746 1.2954 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1841 -115.7881 -121.7485 -15.3857 -2.5154 1.5541

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