GENERAL INFO

Title: 000244181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F3N3O2
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: -806.322744355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7274 1.9180 0.0010 3.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2115 -73.8338 -75.1201 7.6981 0.0125 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -806.322736755 Eh
Zero-point correction 0.103125 Eh
Thermal correction to Energy 0.113881 Eh
Thermal correction to Enthalpy 0.114825 Eh
Thermal correction to Gibbs Free Energy 0.066843 Eh
Sum of electronic and zero-point Energies -806.219612 Eh
Sum of electronic and thermal Energies -806.208856 Eh
Sum of electronic and thermal Enthalpies -806.207912 Eh
Sum of electronic and thermal Free Energies -806.255894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7697 1.8564 0.0002 3.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4583 -74.1945 -75.1201 7.7560 0.0090 -0.0073

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