GENERAL INFO

Title: 000027638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 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: -683.638923020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5892 -0.3743 -0.0920 5.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0817 -70.2704 -80.4971 -7.6899 -6.6158 6.0703

JOB |

Energies

Energy Value Units
SCF Done: -683.638942311 Eh
Zero-point correction 0.182817 Eh
Thermal correction to Energy 0.196091 Eh
Thermal correction to Enthalpy 0.197035 Eh
Thermal correction to Gibbs Free Energy 0.142609 Eh
Sum of electronic and zero-point Energies -683.456125 Eh
Sum of electronic and thermal Energies -683.442851 Eh
Sum of electronic and thermal Enthalpies -683.441907 Eh
Sum of electronic and thermal Free Energies -683.496333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5787 -0.5149 -0.0481 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8386 -67.0868 -83.1512 -9.1111 -4.2415 1.0254

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