GENERAL INFO

Title: 000070466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 F 1 O 2 P 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: -1225.91597860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -1.4727 -0.2032 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8854 -87.5550 -87.5088 -0.0681 0.0668 1.9140

JOB |

Energies

Energy Value Units
SCF Done: -1225.91583979 Eh
Zero-point correction 0.198065 Eh
Thermal correction to Energy 0.213469 Eh
Thermal correction to Enthalpy 0.214413 Eh
Thermal correction to Gibbs Free Energy 0.154433 Eh
Sum of electronic and zero-point Energies -1225.717775 Eh
Sum of electronic and thermal Energies -1225.702371 Eh
Sum of electronic and thermal Enthalpies -1225.701427 Eh
Sum of electronic and thermal Free Energies -1225.761407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.3101 -0.7024 1.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8836 -88.1189 -86.2074 0.0006 0.0005 -1.6755

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