GENERAL INFO

Title: 000263427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4FN3O2
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: -568.720675349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 -0.1358 0.0060 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4857 -60.0546 -54.6580 2.4002 -0.0196 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -568.720672169 Eh
Zero-point correction 0.092208 Eh
Thermal correction to Energy 0.100789 Eh
Thermal correction to Enthalpy 0.101733 Eh
Thermal correction to Gibbs Free Energy 0.057324 Eh
Sum of electronic and zero-point Energies -568.628464 Eh
Sum of electronic and thermal Energies -568.619883 Eh
Sum of electronic and thermal Enthalpies -568.618939 Eh
Sum of electronic and thermal Free Energies -568.663348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 0.1317 0.0059 0.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5113 -59.9903 -54.6580 2.2787 0.0149 -0.0050

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