GENERAL INFO

Title: 000140799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73855
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: -590.864518165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9393 2.2236 0.0020 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0324 -37.2383 -38.0519 0.8904 0.0052 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -590.864518569 Eh
Zero-point correction 0.084208 Eh
Thermal correction to Energy 0.090900 Eh
Thermal correction to Enthalpy 0.091844 Eh
Thermal correction to Gibbs Free Energy 0.052733 Eh
Sum of electronic and zero-point Energies -590.780311 Eh
Sum of electronic and thermal Energies -590.773618 Eh
Sum of electronic and thermal Enthalpies -590.772674 Eh
Sum of electronic and thermal Free Energies -590.811786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 2.2347 -0.0076 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6771 -36.8002 -38.0519 -0.7042 0.0135 -0.0043

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