GENERAL INFO

Title: 000065947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 1 N 3 O 6 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: -1923.76006072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9779 0.7567 -3.6849 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5414 -200.8031 -191.9886 42.2856 29.2676 -5.5906

JOB |

Energies

Energy Value Units
SCF Done: -1923.76008138 Eh
Zero-point correction 0.384534 Eh
Thermal correction to Energy 0.414038 Eh
Thermal correction to Enthalpy 0.414982 Eh
Thermal correction to Gibbs Free Energy 0.321466 Eh
Sum of electronic and zero-point Energies -1923.375547 Eh
Sum of electronic and thermal Energies -1923.346044 Eh
Sum of electronic and thermal Enthalpies -1923.345099 Eh
Sum of electronic and thermal Free Energies -1923.438615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8106 1.3732 3.7723 7.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0116 -201.8841 -190.6249 -40.2770 32.5070 6.1610

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