GENERAL INFO

Title: 000281142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O5PS
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: -1663.76920141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 -0.6088 0.5993 0.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7519 -129.4488 -153.5566 -3.0664 6.7530 3.1325

JOB |

Energies

Energy Value Units
SCF Done: -1663.76905867 Eh
Zero-point correction 0.393371 Eh
Thermal correction to Energy 0.421251 Eh
Thermal correction to Enthalpy 0.422195 Eh
Thermal correction to Gibbs Free Energy 0.332693 Eh
Sum of electronic and zero-point Energies -1663.375688 Eh
Sum of electronic and thermal Energies -1663.347807 Eh
Sum of electronic and thermal Enthalpies -1663.346863 Eh
Sum of electronic and thermal Free Energies -1663.436366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2326 0.5313 0.6706 0.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8954 -129.1636 -153.9878 -2.0532 -7.5829 -0.1499

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