GENERAL INFO

Title: 000209696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1280.38214322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.1497 -0.7244 0.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8275 -84.1113 -105.5610 0.5790 -0.2216 -0.6718

JOB |

Energies

Energy Value Units
SCF Done: -1280.38197502 Eh
Zero-point correction 0.265641 Eh
Thermal correction to Energy 0.283689 Eh
Thermal correction to Enthalpy 0.284633 Eh
Thermal correction to Gibbs Free Energy 0.217107 Eh
Sum of electronic and zero-point Energies -1280.116334 Eh
Sum of electronic and thermal Energies -1280.098286 Eh
Sum of electronic and thermal Enthalpies -1280.097342 Eh
Sum of electronic and thermal Free Energies -1280.164868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 -0.1844 -0.7191 0.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7187 -84.1997 -105.4481 0.5450 0.4632 0.0768

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