GENERAL INFO

Title: 000051674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1870.05241225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5821 -3.2878 2.8203 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7450 -129.2704 -140.9578 -22.5764 -0.7525 -4.8511

JOB |

Energies

Energy Value Units
SCF Done: -1870.05233573 Eh
Zero-point correction 0.330269 Eh
Thermal correction to Energy 0.355174 Eh
Thermal correction to Enthalpy 0.356119 Eh
Thermal correction to Gibbs Free Energy 0.268100 Eh
Sum of electronic and zero-point Energies -1869.722067 Eh
Sum of electronic and thermal Energies -1869.697161 Eh
Sum of electronic and thermal Enthalpies -1869.696217 Eh
Sum of electronic and thermal Free Energies -1869.784235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3314 -3.3286 3.0684 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5956 -131.2116 -139.0420 -19.2163 1.1702 -8.2499

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