GENERAL INFO

Title: 000258898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5HF7N2O2
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: -1148.76534605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 1.1047 -3.8762 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1216 -90.2983 -86.8481 -6.4226 7.2251 -1.0811

JOB |

Energies

Energy Value Units
SCF Done: -1148.76535006 Eh
Zero-point correction 0.072682 Eh
Thermal correction to Energy 0.087549 Eh
Thermal correction to Enthalpy 0.088493 Eh
Thermal correction to Gibbs Free Energy 0.028934 Eh
Sum of electronic and zero-point Energies -1148.692668 Eh
Sum of electronic and thermal Energies -1148.677801 Eh
Sum of electronic and thermal Enthalpies -1148.676857 Eh
Sum of electronic and thermal Free Energies -1148.736416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6387 1.4859 3.7329 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3345 -90.5092 -86.9821 7.5802 6.8141 1.2878

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