GENERAL INFO

Title: 000059615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1791.55952641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0228 0.8961 -2.4006 3.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0878 -121.4367 -124.4870 2.2404 -9.6371 7.1580

JOB |

Energies

Energy Value Units
SCF Done: -1791.55947361 Eh
Zero-point correction 0.275538 Eh
Thermal correction to Energy 0.298170 Eh
Thermal correction to Enthalpy 0.299114 Eh
Thermal correction to Gibbs Free Energy 0.218348 Eh
Sum of electronic and zero-point Energies -1791.283936 Eh
Sum of electronic and thermal Energies -1791.261303 Eh
Sum of electronic and thermal Enthalpies -1791.260359 Eh
Sum of electronic and thermal Free Energies -1791.341126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -0.0710 -2.4030 3.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1403 -117.4881 -125.4311 -0.3109 -10.1846 2.9630

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