GENERAL INFO

Title: 000230656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FN5
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: -835.850009751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1935 -3.9903 0.5512 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2567 -108.3964 -99.5808 -7.6301 5.6461 5.5037

JOB |

Energies

Energy Value Units
SCF Done: -835.850011920 Eh
Zero-point correction 0.208806 Eh
Thermal correction to Energy 0.222957 Eh
Thermal correction to Enthalpy 0.223901 Eh
Thermal correction to Gibbs Free Energy 0.165847 Eh
Sum of electronic and zero-point Energies -835.641206 Eh
Sum of electronic and thermal Energies -835.627055 Eh
Sum of electronic and thermal Enthalpies -835.626111 Eh
Sum of electronic and thermal Free Energies -835.684165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2946 -3.9316 -0.5612 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4250 -107.8918 -99.6000 7.9037 5.7384 -5.3312

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