GENERAL INFO

Title: 000003572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 F 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: -1276.48505271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6530 -1.7941 -0.7111 6.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3525 -138.6334 -137.0867 -13.2772 -6.3529 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -1276.48494428 Eh
Zero-point correction 0.463648 Eh
Thermal correction to Energy 0.489488 Eh
Thermal correction to Enthalpy 0.490432 Eh
Thermal correction to Gibbs Free Energy 0.402497 Eh
Sum of electronic and zero-point Energies -1276.021297 Eh
Sum of electronic and thermal Energies -1275.995457 Eh
Sum of electronic and thermal Enthalpies -1275.994512 Eh
Sum of electronic and thermal Free Energies -1276.082448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6568 1.8975 -0.2754 6.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6755 -138.5533 -137.0382 -13.3671 2.1616 -0.4919

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