GENERAL INFO

Title: 000105122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 F 3 N 6 O 7 S 2
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: -2530.24207029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8531 2.0671 0.6396 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5793 -185.6440 -210.7089 6.7703 -48.4885 -4.6929

JOB |

Energies

Energy Value Units
SCF Done: -2530.24218311 Eh
Zero-point correction 0.337918 Eh
Thermal correction to Energy 0.371994 Eh
Thermal correction to Enthalpy 0.372938 Eh
Thermal correction to Gibbs Free Energy 0.267365 Eh
Sum of electronic and zero-point Energies -2529.904265 Eh
Sum of electronic and thermal Energies -2529.870190 Eh
Sum of electronic and thermal Enthalpies -2529.869245 Eh
Sum of electronic and thermal Free Energies -2529.974818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3779 2.4188 0.6058 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4683 -189.0106 -209.7403 13.5541 -48.0338 5.8648

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