GENERAL INFO

Title: 000141293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 1 N 6 O 10
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: -1412.56582004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 -2.7860 -3.5901 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6415 -144.5053 -139.2049 6.0429 3.3626 -1.0862

JOB |

Energies

Energy Value Units
SCF Done: -1412.56582268 Eh
Zero-point correction 0.198212 Eh
Thermal correction to Energy 0.221841 Eh
Thermal correction to Enthalpy 0.222785 Eh
Thermal correction to Gibbs Free Energy 0.140542 Eh
Sum of electronic and zero-point Energies -1412.367611 Eh
Sum of electronic and thermal Energies -1412.343982 Eh
Sum of electronic and thermal Enthalpies -1412.343038 Eh
Sum of electronic and thermal Free Energies -1412.425281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 -1.8578 -4.1463 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7833 -143.5722 -139.6826 3.8527 5.5527 -2.2428

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