GENERAL INFO

Title: 000251519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6F3N3O2
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: -769.396271737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 -0.6497 1.9902 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9941 -75.8960 -65.6011 7.3491 3.8109 3.2152

JOB |

Energies

Energy Value Units
SCF Done: -769.396259636 Eh
Zero-point correction 0.117746 Eh
Thermal correction to Energy 0.130140 Eh
Thermal correction to Enthalpy 0.131084 Eh
Thermal correction to Gibbs Free Energy 0.077396 Eh
Sum of electronic and zero-point Energies -769.278514 Eh
Sum of electronic and thermal Energies -769.266120 Eh
Sum of electronic and thermal Enthalpies -769.265175 Eh
Sum of electronic and thermal Free Energies -769.318864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1256 -0.8954 -1.8865 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4773 -77.5643 -65.1240 -6.4766 5.1593 -0.6159

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