GENERAL INFO

Title: 000077442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 17 N 1 O 6 P 1 S 1
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: -3403.55982941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8299 -0.4754 0.4788 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0157 -234.2903 -229.1837 -6.0616 -15.4518 -5.7189

JOB |

Energies

Energy Value Units
SCF Done: -3403.55970901 Eh
Zero-point correction 0.257574 Eh
Thermal correction to Energy 0.300031 Eh
Thermal correction to Enthalpy 0.300975 Eh
Thermal correction to Gibbs Free Energy 0.177638 Eh
Sum of electronic and zero-point Energies -3403.302135 Eh
Sum of electronic and thermal Energies -3403.259678 Eh
Sum of electronic and thermal Enthalpies -3403.258734 Eh
Sum of electronic and thermal Free Energies -3403.382071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8199 0.6320 0.3309 2.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2430 -232.4832 -229.6234 -4.4050 16.2463 5.4763

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