GENERAL INFO

Title: 000267927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5F6N3O2
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: -1068.09551619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7027 -2.3102 -4.6815 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1628 -87.7978 -81.6091 1.7967 -10.3365 4.7865

JOB |

Energies

Energy Value Units
SCF Done: -1068.09551706 Eh
Zero-point correction 0.115386 Eh
Thermal correction to Energy 0.131006 Eh
Thermal correction to Enthalpy 0.131950 Eh
Thermal correction to Gibbs Free Energy 0.072241 Eh
Sum of electronic and zero-point Energies -1067.980131 Eh
Sum of electronic and thermal Energies -1067.964511 Eh
Sum of electronic and thermal Enthalpies -1067.963567 Eh
Sum of electronic and thermal Free Energies -1068.023276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8298 -2.8390 -4.2699 6.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8339 -86.8777 -84.0882 0.0660 -9.7841 5.3296

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