GENERAL INFO

Title: 000120840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 4 P 1 S 2
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: -1752.31438136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0158 -1.2144 2.8828 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1209 -101.4702 -125.1921 -4.6055 10.3908 -1.1354

JOB |

Energies

Energy Value Units
SCF Done: -1752.31435148 Eh
Zero-point correction 0.248474 Eh
Thermal correction to Energy 0.269934 Eh
Thermal correction to Enthalpy 0.270878 Eh
Thermal correction to Gibbs Free Energy 0.194106 Eh
Sum of electronic and zero-point Energies -1752.065877 Eh
Sum of electronic and thermal Energies -1752.044418 Eh
Sum of electronic and thermal Enthalpies -1752.043474 Eh
Sum of electronic and thermal Free Energies -1752.120245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0761 -1.2180 2.8594 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2595 -102.3187 -122.0335 -3.6865 11.3090 -1.5315

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