GENERAL INFO

Title: 000140338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 2 N 5 O 8
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: -1228.91808770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -5.3062 -1.8521 5.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8756 -110.8098 -112.7720 0.0301 -0.2723 4.8435

JOB |

Energies

Energy Value Units
SCF Done: -1228.91809799 Eh
Zero-point correction 0.132666 Eh
Thermal correction to Energy 0.152167 Eh
Thermal correction to Enthalpy 0.153112 Eh
Thermal correction to Gibbs Free Energy 0.079030 Eh
Sum of electronic and zero-point Energies -1228.785432 Eh
Sum of electronic and thermal Energies -1228.765931 Eh
Sum of electronic and thermal Enthalpies -1228.764986 Eh
Sum of electronic and thermal Free Energies -1228.839068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -5.0608 2.4449 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8801 -111.2606 -111.4820 -0.0019 -0.1108 -5.2696

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