GENERAL INFO

Title: 000142795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 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: -590.846121021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2981 1.3814 1.3840 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4289 -41.2175 -38.4274 3.9272 -3.2380 1.0144

JOB |

Energies

Energy Value Units
SCF Done: -590.846123191 Eh
Zero-point correction 0.086703 Eh
Thermal correction to Energy 0.092223 Eh
Thermal correction to Enthalpy 0.093167 Eh
Thermal correction to Gibbs Free Energy 0.057521 Eh
Sum of electronic and zero-point Energies -590.759420 Eh
Sum of electronic and thermal Energies -590.753900 Eh
Sum of electronic and thermal Enthalpies -590.752956 Eh
Sum of electronic and thermal Free Energies -590.788602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 1.0898 1.4960 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5861 -37.1116 -38.2259 6.2422 -3.2501 -0.4557

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