GENERAL INFO

Title: 000013346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 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: -1599.83706806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0819 -0.4902 1.0713 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6427 -87.2915 -106.0289 -1.5823 0.3196 1.2889

JOB |

Energies

Energy Value Units
SCF Done: -1599.83685135 Eh
Zero-point correction 0.211127 Eh
Thermal correction to Energy 0.228268 Eh
Thermal correction to Enthalpy 0.229212 Eh
Thermal correction to Gibbs Free Energy 0.161980 Eh
Sum of electronic and zero-point Energies -1599.625724 Eh
Sum of electronic and thermal Energies -1599.608583 Eh
Sum of electronic and thermal Enthalpies -1599.607639 Eh
Sum of electronic and thermal Free Energies -1599.674871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0364 -0.6085 -1.0971 2.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5674 -86.8983 -105.9763 2.4549 0.5908 0.0371

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