GENERAL INFO

Title: 000003366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 1 N 3 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: -493.573562598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3551 -4.8191 -0.0005 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3761 -38.9717 -52.2934 -4.4470 0.0020 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -493.573562319 Eh
Zero-point correction 0.087468 Eh
Thermal correction to Energy 0.095182 Eh
Thermal correction to Enthalpy 0.096126 Eh
Thermal correction to Gibbs Free Energy 0.055298 Eh
Sum of electronic and zero-point Energies -493.486094 Eh
Sum of electronic and thermal Energies -493.478381 Eh
Sum of electronic and thermal Enthalpies -493.477436 Eh
Sum of electronic and thermal Free Energies -493.518264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2974 4.8943 0.0005 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5040 -39.4493 -52.2934 3.3606 -0.0024 -0.0006

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