GENERAL INFO

Title: 000243407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147714
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: -731.145402952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4216 -9.5384 -0.0037 9.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4221 -66.9856 -70.0661 15.6368 -0.0045 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -731.145409703 Eh
Zero-point correction 0.097962 Eh
Thermal correction to Energy 0.108211 Eh
Thermal correction to Enthalpy 0.109155 Eh
Thermal correction to Gibbs Free Energy 0.062018 Eh
Sum of electronic and zero-point Energies -731.047448 Eh
Sum of electronic and thermal Energies -731.037199 Eh
Sum of electronic and thermal Enthalpies -731.036255 Eh
Sum of electronic and thermal Free Energies -731.083391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2643 -9.5770 -0.0024 9.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5874 -67.7024 -70.0661 16.2313 -0.0058 0.0008

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