GENERAL INFO

Title: 000179553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1123.38699095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 -2.7868 -0.9947 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9429 -75.6926 -69.4119 -5.0687 -0.8793 -4.2290

JOB |

Energies

Energy Value Units
SCF Done: -1123.38695056 Eh
Zero-point correction 0.153718 Eh
Thermal correction to Energy 0.166616 Eh
Thermal correction to Enthalpy 0.167560 Eh
Thermal correction to Gibbs Free Energy 0.113846 Eh
Sum of electronic and zero-point Energies -1123.233233 Eh
Sum of electronic and thermal Energies -1123.220335 Eh
Sum of electronic and thermal Enthalpies -1123.219391 Eh
Sum of electronic and thermal Free Energies -1123.273105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2993 2.4564 -0.2571 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5895 -74.0015 -67.2520 6.0412 -1.1721 -0.7225

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