GENERAL INFO

Title: 000034940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 3 N 5
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: -805.849033675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9662 3.8754 0.0023 6.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4849 -68.1505 -82.3032 -9.4621 0.0524 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -805.849030733 Eh
Zero-point correction 0.155467 Eh
Thermal correction to Energy 0.169079 Eh
Thermal correction to Enthalpy 0.170024 Eh
Thermal correction to Gibbs Free Energy 0.113079 Eh
Sum of electronic and zero-point Energies -805.693564 Eh
Sum of electronic and thermal Energies -805.679951 Eh
Sum of electronic and thermal Enthalpies -805.679007 Eh
Sum of electronic and thermal Free Energies -805.735951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8932 3.9672 0.0069 6.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3140 -67.9957 -82.3031 -9.3156 0.0554 -0.0075

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