GENERAL INFO

Title: 000096886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 2 N 3 O 2
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: -709.470179751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 0.4137 1.8090 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3855 -80.8868 -73.7595 1.6224 2.1372 -4.9695

JOB |

Energies

Energy Value Units
SCF Done: -709.470174077 Eh
Zero-point correction 0.155305 Eh
Thermal correction to Energy 0.168155 Eh
Thermal correction to Enthalpy 0.169099 Eh
Thermal correction to Gibbs Free Energy 0.113584 Eh
Sum of electronic and zero-point Energies -709.314869 Eh
Sum of electronic and thermal Energies -709.302019 Eh
Sum of electronic and thermal Enthalpies -709.301075 Eh
Sum of electronic and thermal Free Energies -709.356590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 -0.9355 -1.6038 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9520 -82.4175 -71.5789 -4.7174 -0.9610 -2.1672

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