GENERAL INFO

Title: 000139120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71526
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: -590.760126104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 4.3920 -0.1754 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4901 -41.6516 -38.7350 2.2183 0.9511 1.4403

JOB |

Energies

Energy Value Units
SCF Done: -590.760097943 Eh
Zero-point correction 0.081460 Eh
Thermal correction to Energy 0.088287 Eh
Thermal correction to Enthalpy 0.089231 Eh
Thermal correction to Gibbs Free Energy 0.051180 Eh
Sum of electronic and zero-point Energies -590.678638 Eh
Sum of electronic and thermal Energies -590.671811 Eh
Sum of electronic and thermal Enthalpies -590.670867 Eh
Sum of electronic and thermal Free Energies -590.708918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -4.3691 -0.4809 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3652 -42.0308 -38.7047 -1.4999 -0.8153 -0.0463

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