GENERAL INFO

Title: 000168622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 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: -1201.86664116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 -0.2724 0.3708 0.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0180 -74.0542 -92.4082 -0.0227 -3.1787 -0.6214

JOB |

Energies

Energy Value Units
SCF Done: -1201.86666163 Eh
Zero-point correction 0.209898 Eh
Thermal correction to Energy 0.225987 Eh
Thermal correction to Enthalpy 0.226932 Eh
Thermal correction to Gibbs Free Energy 0.165047 Eh
Sum of electronic and zero-point Energies -1201.656764 Eh
Sum of electronic and thermal Energies -1201.640674 Eh
Sum of electronic and thermal Enthalpies -1201.639730 Eh
Sum of electronic and thermal Free Energies -1201.701615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5189 0.2711 -0.3549 0.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9768 -74.0407 -92.2020 0.0077 3.5170 -0.4131

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