GENERAL INFO

Title: 000009039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1084.09851730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 -0.1268 3.1376 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5869 -55.3533 -74.0397 -0.6329 2.4412 0.8814

JOB |

Energies

Energy Value Units
SCF Done: -1084.09844224 Eh
Zero-point correction 0.125286 Eh
Thermal correction to Energy 0.137683 Eh
Thermal correction to Enthalpy 0.138627 Eh
Thermal correction to Gibbs Free Energy 0.085753 Eh
Sum of electronic and zero-point Energies -1083.973156 Eh
Sum of electronic and thermal Energies -1083.960759 Eh
Sum of electronic and thermal Enthalpies -1083.959815 Eh
Sum of electronic and thermal Free Energies -1084.012690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4209 0.2266 -3.1039 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6608 -54.7546 -72.6131 0.2946 -3.9585 -0.6529

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