GENERAL INFO

Title: 000084574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 17 N 1 O 4 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: -3026.86014081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3268 -1.6253 1.2557 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1947 -219.4952 -227.9507 -7.4205 -0.6709 -7.7423

JOB |

Energies

Energy Value Units
SCF Done: -3026.86009100 Eh
Zero-point correction 0.277867 Eh
Thermal correction to Energy 0.319452 Eh
Thermal correction to Enthalpy 0.320396 Eh
Thermal correction to Gibbs Free Energy 0.197321 Eh
Sum of electronic and zero-point Energies -3026.582224 Eh
Sum of electronic and thermal Energies -3026.540639 Eh
Sum of electronic and thermal Enthalpies -3026.539695 Eh
Sum of electronic and thermal Free Energies -3026.662770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4024 -1.3984 -1.2673 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2854 -221.1179 -226.9073 7.3867 -0.5522 8.0262

Report data Creative Commons License
This HTML file Creative Commons License