GENERAL INFO

Title: 000149039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 N 3 O 3
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: -799.726051046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6517 1.7971 0.2202 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0846 -92.6880 -85.9117 -0.5280 1.8618 0.5932

JOB |

Energies

Energy Value Units
SCF Done: -799.726050256 Eh
Zero-point correction 0.185929 Eh
Thermal correction to Energy 0.200296 Eh
Thermal correction to Enthalpy 0.201240 Eh
Thermal correction to Gibbs Free Energy 0.143124 Eh
Sum of electronic and zero-point Energies -799.540122 Eh
Sum of electronic and thermal Energies -799.525755 Eh
Sum of electronic and thermal Enthalpies -799.524810 Eh
Sum of electronic and thermal Free Energies -799.582927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6595 1.7696 -0.2716 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0834 -92.6928 -85.9338 0.3844 1.9654 -0.5807

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