GENERAL INFO

Title: 000145750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79109
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: -1201.89118074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2681 3.3913 -0.8673 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8806 -90.9555 -82.1231 0.2168 1.0925 4.1330

JOB |

Energies

Energy Value Units
SCF Done: -1201.89106819 Eh
Zero-point correction 0.208610 Eh
Thermal correction to Energy 0.223806 Eh
Thermal correction to Enthalpy 0.224750 Eh
Thermal correction to Gibbs Free Energy 0.165916 Eh
Sum of electronic and zero-point Energies -1201.682458 Eh
Sum of electronic and thermal Energies -1201.667262 Eh
Sum of electronic and thermal Enthalpies -1201.666318 Eh
Sum of electronic and thermal Free Energies -1201.725152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4612 3.4219 0.6398 3.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8771 -90.0838 -81.7072 -1.0408 0.7288 -3.5643

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