GENERAL INFO

Title: 000009853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 F 1 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: -733.829816219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 -1.9548 -0.3071 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2179 -56.8319 -57.2976 -7.4686 -7.5089 0.8156

JOB |

Energies

Energy Value Units
SCF Done: -733.829831584 Eh
Zero-point correction 0.177978 Eh
Thermal correction to Energy 0.188751 Eh
Thermal correction to Enthalpy 0.189695 Eh
Thermal correction to Gibbs Free Energy 0.139969 Eh
Sum of electronic and zero-point Energies -733.651854 Eh
Sum of electronic and thermal Energies -733.641081 Eh
Sum of electronic and thermal Enthalpies -733.640137 Eh
Sum of electronic and thermal Free Energies -733.689862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3997 1.9194 0.2272 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3717 -57.0715 -57.2643 9.4644 7.1771 0.6321

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