GENERAL INFO

Title: 000187833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -684.984244683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0161 1.1488 0.0032 5.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5936 -76.7118 -81.0730 0.2097 0.0136 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -684.984247054 Eh
Zero-point correction 0.136803 Eh
Thermal correction to Energy 0.147047 Eh
Thermal correction to Enthalpy 0.147991 Eh
Thermal correction to Gibbs Free Energy 0.100302 Eh
Sum of electronic and zero-point Energies -684.847444 Eh
Sum of electronic and thermal Energies -684.837200 Eh
Sum of electronic and thermal Enthalpies -684.836256 Eh
Sum of electronic and thermal Free Energies -684.883945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9957 -1.2345 0.0052 5.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3798 -76.6103 -81.0731 0.0614 -0.0093 -0.0097

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