GENERAL INFO

Title: 000105438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 15 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2483.17976242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4788 -0.0905 2.3812 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7645 -179.7554 -177.1197 5.2607 -7.6922 -2.2605

JOB |

Energies

Energy Value Units
SCF Done: -2483.17971258 Eh
Zero-point correction 0.169550 Eh
Thermal correction to Energy 0.201406 Eh
Thermal correction to Enthalpy 0.202350 Eh
Thermal correction to Gibbs Free Energy 0.102124 Eh
Sum of electronic and zero-point Energies -2483.010162 Eh
Sum of electronic and thermal Energies -2482.978306 Eh
Sum of electronic and thermal Enthalpies -2482.977362 Eh
Sum of electronic and thermal Free Energies -2483.077588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4211 0.3230 -2.4904 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0196 -180.4640 -175.9250 -3.9960 -9.5521 1.8237

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