GENERAL INFO

Title: 000088647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 2 N 4 O 11
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: -1437.11927179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 3.9730 0.7584 4.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6858 -133.6435 -128.3736 -0.0142 0.0132 5.3315

JOB |

Energies

Energy Value Units
SCF Done: -1437.11928029 Eh
Zero-point correction 0.133064 Eh
Thermal correction to Energy 0.155431 Eh
Thermal correction to Enthalpy 0.156375 Eh
Thermal correction to Gibbs Free Energy 0.074820 Eh
Sum of electronic and zero-point Energies -1436.986216 Eh
Sum of electronic and thermal Energies -1436.963849 Eh
Sum of electronic and thermal Enthalpies -1436.962905 Eh
Sum of electronic and thermal Free Energies -1437.044461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.9242 0.9795 4.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6867 -134.1788 -127.8227 -0.0031 -0.0209 -4.9521

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