GENERAL INFO

Title: 000295519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11FN4O3
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: -854.985037980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8033 0.6238 1.7542 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2769 -95.8402 -103.8630 5.8875 5.2619 5.9386

JOB |

Energies

Energy Value Units
SCF Done: -854.985013769 Eh
Zero-point correction 0.202400 Eh
Thermal correction to Energy 0.218111 Eh
Thermal correction to Enthalpy 0.219056 Eh
Thermal correction to Gibbs Free Energy 0.158973 Eh
Sum of electronic and zero-point Energies -854.782614 Eh
Sum of electronic and thermal Energies -854.766902 Eh
Sum of electronic and thermal Enthalpies -854.765958 Eh
Sum of electronic and thermal Free Energies -854.826041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7753 1.3456 1.3662 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2666 -92.4524 -106.9849 7.7430 2.4524 1.2486

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