GENERAL INFO

Title: 000074704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -781.448562421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -3.6338 -0.3779 3.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4667 -60.2363 -62.9422 -7.0652 -0.7250 0.2742

JOB |

Energies

Energy Value Units
SCF Done: -781.448552722 Eh
Zero-point correction 0.140493 Eh
Thermal correction to Energy 0.150958 Eh
Thermal correction to Enthalpy 0.151902 Eh
Thermal correction to Gibbs Free Energy 0.103572 Eh
Sum of electronic and zero-point Energies -781.308060 Eh
Sum of electronic and thermal Energies -781.297595 Eh
Sum of electronic and thermal Enthalpies -781.296650 Eh
Sum of electronic and thermal Free Energies -781.344981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 3.6500 -0.1446 3.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6263 -59.7067 -62.9575 -7.0815 0.3421 -0.2179

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