GENERAL INFO

Title: 000170936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1279.17869773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 -0.4551 -0.2994 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7639 -84.8105 -103.7609 0.2078 -1.6969 -2.2553

JOB |

Energies

Energy Value Units
SCF Done: -1279.17862934 Eh
Zero-point correction 0.246905 Eh
Thermal correction to Energy 0.263421 Eh
Thermal correction to Enthalpy 0.264366 Eh
Thermal correction to Gibbs Free Energy 0.200734 Eh
Sum of electronic and zero-point Energies -1278.931725 Eh
Sum of electronic and thermal Energies -1278.915208 Eh
Sum of electronic and thermal Enthalpies -1278.914264 Eh
Sum of electronic and thermal Free Energies -1278.977896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 0.4373 -0.2808 0.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4628 -84.8469 -103.5722 0.2186 2.0244 2.4392

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