GENERAL INFO

Title: 000233891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F3N3O
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: -731.157869752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 7.0671 0.0044 7.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0675 -57.5348 -69.8624 16.0920 0.0044 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -731.157863944 Eh
Zero-point correction 0.098554 Eh
Thermal correction to Energy 0.109493 Eh
Thermal correction to Enthalpy 0.110437 Eh
Thermal correction to Gibbs Free Energy 0.059868 Eh
Sum of electronic and zero-point Energies -731.059310 Eh
Sum of electronic and thermal Energies -731.048371 Eh
Sum of electronic and thermal Enthalpies -731.047427 Eh
Sum of electronic and thermal Free Energies -731.097996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 -7.1291 -0.0005 7.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1419 -59.6502 -69.8625 -17.9377 0.0065 -0.0040

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