GENERAL INFO

Title: 000115123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1560.58827980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 0.0733 -0.7047 0.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8484 -84.0810 -96.8709 -5.2768 0.8059 0.5208

JOB |

Energies

Energy Value Units
SCF Done: -1560.58819820 Eh
Zero-point correction 0.183423 Eh
Thermal correction to Energy 0.199749 Eh
Thermal correction to Enthalpy 0.200693 Eh
Thermal correction to Gibbs Free Energy 0.137349 Eh
Sum of electronic and zero-point Energies -1560.404775 Eh
Sum of electronic and thermal Energies -1560.388449 Eh
Sum of electronic and thermal Enthalpies -1560.387505 Eh
Sum of electronic and thermal Free Energies -1560.450849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -0.0120 0.7534 0.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1763 -82.6496 -96.1033 5.6515 -3.0506 -3.2405

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