GENERAL INFO

Title: 000003330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 3 N 4 O 1
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: -976.611410295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4391 3.2289 -0.0191 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0239 -105.1109 -103.5888 -5.0181 -0.3801 -0.2292

JOB |

Energies

Energy Value Units
SCF Done: -976.611407134 Eh
Zero-point correction 0.139316 Eh
Thermal correction to Energy 0.155468 Eh
Thermal correction to Enthalpy 0.156413 Eh
Thermal correction to Gibbs Free Energy 0.092525 Eh
Sum of electronic and zero-point Energies -976.472091 Eh
Sum of electronic and thermal Energies -976.455939 Eh
Sum of electronic and thermal Enthalpies -976.454995 Eh
Sum of electronic and thermal Free Energies -976.518882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3765 -3.2753 0.0021 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2467 -105.1475 -103.5901 6.7429 0.0106 -0.0321

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