GENERAL INFO

Title: 000084097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 F 17 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2895.35553578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.2140 -6.1616 -0.3068 35.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
90.0691 -207.4275 -212.2532 28.8374 2.5024 3.6043

JOB |

Energies

Energy Value Units
SCF Done: -2895.35538568 Eh
Zero-point correction 0.318670 Eh
Thermal correction to Energy 0.358961 Eh
Thermal correction to Enthalpy 0.359905 Eh
Thermal correction to Gibbs Free Energy 0.240997 Eh
Sum of electronic and zero-point Energies -2895.036715 Eh
Sum of electronic and thermal Energies -2894.996425 Eh
Sum of electronic and thermal Enthalpies -2894.995481 Eh
Sum of electronic and thermal Free Energies -2895.114388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.0173 -5.3971 -0.7553 35.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
86.4285 -207.1667 -213.4964 -22.3655 -1.7909 -2.5655

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