GENERAL INFO

Title: 000109606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 5 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: -1051.97917585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 0.9793 -1.0051 2.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5657 -66.1054 -64.2943 -0.0523 -4.0602 -2.0284

JOB |

Energies

Energy Value Units
SCF Done: -1051.97918741 Eh
Zero-point correction 0.088618 Eh
Thermal correction to Energy 0.099760 Eh
Thermal correction to Enthalpy 0.100704 Eh
Thermal correction to Gibbs Free Energy 0.050413 Eh
Sum of electronic and zero-point Energies -1051.890570 Eh
Sum of electronic and thermal Energies -1051.879427 Eh
Sum of electronic and thermal Enthalpies -1051.878483 Eh
Sum of electronic and thermal Free Energies -1051.928775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5454 -0.8836 0.9879 2.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5588 -66.1758 -64.3657 -0.0097 3.8937 -1.7078

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