GENERAL INFO

Title: 000294608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3N5O
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: -1034.37727559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6501 -1.5362 0.0020 7.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5958 -102.6202 -108.4925 0.9500 -0.0066 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1034.37728816 Eh
Zero-point correction 0.202258 Eh
Thermal correction to Energy 0.220579 Eh
Thermal correction to Enthalpy 0.221524 Eh
Thermal correction to Gibbs Free Energy 0.153742 Eh
Sum of electronic and zero-point Energies -1034.175030 Eh
Sum of electronic and thermal Energies -1034.156709 Eh
Sum of electronic and thermal Enthalpies -1034.155765 Eh
Sum of electronic and thermal Free Energies -1034.223546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6102 -1.7235 -0.0020 7.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1960 -102.8379 -108.4927 -1.4525 -0.0053 0.0020

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