GENERAL INFO

Title: 000159146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1636.61056507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8137 1.1517 -2.0534 5.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1377 -97.5532 -104.4255 -1.3461 -20.3172 0.5229

JOB |

Energies

Energy Value Units
SCF Done: -1636.61052867 Eh
Zero-point correction 0.190966 Eh
Thermal correction to Energy 0.209497 Eh
Thermal correction to Enthalpy 0.210441 Eh
Thermal correction to Gibbs Free Energy 0.140957 Eh
Sum of electronic and zero-point Energies -1636.419562 Eh
Sum of electronic and thermal Energies -1636.401032 Eh
Sum of electronic and thermal Enthalpies -1636.400087 Eh
Sum of electronic and thermal Free Energies -1636.469571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9720 -0.8409 1.8104 5.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0211 -97.4236 -103.2987 -1.4007 19.6237 -1.0816

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