GENERAL INFO

Title: 000015952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 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: -742.191173054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -3.3392 -0.9109 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2667 -54.8463 -56.6044 -2.2118 -0.6843 0.4656

JOB |

Energies

Energy Value Units
SCF Done: -742.191179170 Eh
Zero-point correction 0.112442 Eh
Thermal correction to Energy 0.122393 Eh
Thermal correction to Enthalpy 0.123337 Eh
Thermal correction to Gibbs Free Energy 0.076511 Eh
Sum of electronic and zero-point Energies -742.078737 Eh
Sum of electronic and thermal Energies -742.068786 Eh
Sum of electronic and thermal Enthalpies -742.067842 Eh
Sum of electronic and thermal Free Energies -742.114668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 3.4519 0.3009 3.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2689 -54.2191 -56.6698 2.4559 0.4931 0.3779

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