GENERAL INFO

Title: 000294606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F3N5O
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: -955.856743775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0294 -1.5487 0.0018 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7675 -91.8715 -96.2853 3.5541 -0.0032 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -955.856756066 Eh
Zero-point correction 0.148299 Eh
Thermal correction to Energy 0.163058 Eh
Thermal correction to Enthalpy 0.164003 Eh
Thermal correction to Gibbs Free Energy 0.104060 Eh
Sum of electronic and zero-point Energies -955.708457 Eh
Sum of electronic and thermal Energies -955.693698 Eh
Sum of electronic and thermal Enthalpies -955.692753 Eh
Sum of electronic and thermal Free Energies -955.752697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9497 -1.8306 -0.0018 6.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4680 -92.1934 -96.2849 -3.6045 -0.0038 -0.0025

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