GENERAL INFO

Title: 000189262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1710.74589233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8947 6.0316 -5.8050 10.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1870 -105.4758 -102.0240 -2.5917 -2.2880 2.8860

JOB |

Energies

Energy Value Units
SCF Done: -1710.74585233 Eh
Zero-point correction 0.188096 Eh
Thermal correction to Energy 0.206247 Eh
Thermal correction to Enthalpy 0.207191 Eh
Thermal correction to Gibbs Free Energy 0.140296 Eh
Sum of electronic and zero-point Energies -1710.557756 Eh
Sum of electronic and thermal Energies -1710.539605 Eh
Sum of electronic and thermal Enthalpies -1710.538661 Eh
Sum of electronic and thermal Free Energies -1710.605556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6051 -2.1549 -8.2924 10.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1142 -100.0151 -106.8349 -5.6540 0.4994 2.2249

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