GENERAL INFO

Title: 000168140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 O 3 P 1 S 1
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: -1044.85861137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 -3.7600 0.3836 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4196 -62.0970 -52.2695 -1.4466 0.8643 1.7780

JOB |

Energies

Energy Value Units
SCF Done: -1044.85858564 Eh
Zero-point correction 0.098326 Eh
Thermal correction to Energy 0.108898 Eh
Thermal correction to Enthalpy 0.109842 Eh
Thermal correction to Gibbs Free Energy 0.061759 Eh
Sum of electronic and zero-point Energies -1044.760259 Eh
Sum of electronic and thermal Energies -1044.749687 Eh
Sum of electronic and thermal Enthalpies -1044.748743 Eh
Sum of electronic and thermal Free Energies -1044.796827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 3.2643 1.3804 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4993 -57.2276 -54.5282 -3.4382 -2.9378 -3.8526

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