GENERAL INFO

Title: 000017239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 5 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: -1828.49484218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1614 -1.9882 0.3061 7.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5160 -111.7684 -119.3932 10.2987 11.1913 -2.2273

JOB |

Energies

Energy Value Units
SCF Done: -1828.49485806 Eh
Zero-point correction 0.271902 Eh
Thermal correction to Energy 0.295164 Eh
Thermal correction to Enthalpy 0.296108 Eh
Thermal correction to Gibbs Free Energy 0.214729 Eh
Sum of electronic and zero-point Energies -1828.222956 Eh
Sum of electronic and thermal Energies -1828.199694 Eh
Sum of electronic and thermal Enthalpies -1828.198750 Eh
Sum of electronic and thermal Free Energies -1828.280129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0294 -2.3664 0.5527 7.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1518 -112.0102 -118.1865 -4.2063 10.3592 -2.5839

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