GENERAL INFO

Title: 000198665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1126.71894872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 1.3018 -3.0423 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0219 -72.5222 -86.9965 0.7841 -0.1732 -0.2204

JOB |

Energies

Energy Value Units
SCF Done: -1126.71902772 Eh
Zero-point correction 0.205478 Eh
Thermal correction to Energy 0.220687 Eh
Thermal correction to Enthalpy 0.221631 Eh
Thermal correction to Gibbs Free Energy 0.161450 Eh
Sum of electronic and zero-point Energies -1126.513550 Eh
Sum of electronic and thermal Energies -1126.498341 Eh
Sum of electronic and thermal Enthalpies -1126.497397 Eh
Sum of electronic and thermal Free Energies -1126.557577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1574 1.2449 -3.1677 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2484 -73.0143 -87.4295 0.4305 1.5180 -0.3107

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