GENERAL INFO

Title: 000072190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 2
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: -911.199301422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4552 -2.6110 -2.9887 5.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4785 -100.9603 -112.1915 -23.4297 -2.2726 0.5478

JOB |

Energies

Energy Value Units
SCF Done: -911.199321980 Eh
Zero-point correction 0.227478 Eh
Thermal correction to Energy 0.243237 Eh
Thermal correction to Enthalpy 0.244181 Eh
Thermal correction to Gibbs Free Energy 0.182929 Eh
Sum of electronic and zero-point Energies -910.971844 Eh
Sum of electronic and thermal Energies -910.956085 Eh
Sum of electronic and thermal Enthalpies -910.955141 Eh
Sum of electronic and thermal Free Energies -911.016393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5737 -0.9417 -3.7452 5.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3026 -104.3038 -110.1574 -19.5607 -11.1786 4.1226

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