GENERAL INFO

Title: 000110546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 15 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: -2311.45618916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 0.8887 -0.1033 0.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4194 -156.2687 -148.6781 4.4709 -4.4828 0.3376

JOB |

Energies

Energy Value Units
SCF Done: -2311.45610932 Eh
Zero-point correction 0.093749 Eh
Thermal correction to Energy 0.120116 Eh
Thermal correction to Enthalpy 0.121060 Eh
Thermal correction to Gibbs Free Energy 0.036233 Eh
Sum of electronic and zero-point Energies -2311.362361 Eh
Sum of electronic and thermal Energies -2311.335993 Eh
Sum of electronic and thermal Enthalpies -2311.335049 Eh
Sum of electronic and thermal Free Energies -2311.419877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 -0.8349 -0.3259 0.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6212 -154.8281 -149.8815 -5.8245 2.0400 -3.2277

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