GENERAL INFO

Title: 000208787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 N 3 O 3
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: -606.911533260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9987 -1.6745 -2.0274 5.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1267 -61.0709 -55.8298 -8.5461 -0.2712 2.2848

JOB |

Energies

Energy Value Units
SCF Done: -606.911544098 Eh
Zero-point correction 0.111106 Eh
Thermal correction to Energy 0.121549 Eh
Thermal correction to Enthalpy 0.122494 Eh
Thermal correction to Gibbs Free Energy 0.072647 Eh
Sum of electronic and zero-point Energies -606.800438 Eh
Sum of electronic and thermal Energies -606.789995 Eh
Sum of electronic and thermal Enthalpies -606.789050 Eh
Sum of electronic and thermal Free Energies -606.838898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9894 -1.4976 -2.1831 5.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9411 -61.5180 -55.6578 -8.8099 -1.4014 1.6418

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