GENERAL INFO

Title: 000258901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5HF7N2O
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: -1073.60842679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7333 -1.4842 -1.4993 3.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6074 -84.7547 -87.8869 -2.3260 -7.3187 3.1225

JOB |

Energies

Energy Value Units
SCF Done: -1073.60841822 Eh
Zero-point correction 0.068856 Eh
Thermal correction to Energy 0.082285 Eh
Thermal correction to Enthalpy 0.083230 Eh
Thermal correction to Gibbs Free Energy 0.026780 Eh
Sum of electronic and zero-point Energies -1073.539562 Eh
Sum of electronic and thermal Energies -1073.526133 Eh
Sum of electronic and thermal Enthalpies -1073.525189 Eh
Sum of electronic and thermal Free Energies -1073.581638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7425 -1.4514 -1.5145 3.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8104 -84.9736 -87.8483 -2.3535 -7.3347 3.2751

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