GENERAL INFO

Title: 000214178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O3S4
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: -2014.62775239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 -0.5275 -1.3452 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5561 -113.9681 -97.9462 7.4166 -8.5241 4.3073

JOB |

Energies

Energy Value Units
SCF Done: -2014.62769150 Eh
Zero-point correction 0.167357 Eh
Thermal correction to Energy 0.183831 Eh
Thermal correction to Enthalpy 0.184775 Eh
Thermal correction to Gibbs Free Energy 0.120979 Eh
Sum of electronic and zero-point Energies -2014.460334 Eh
Sum of electronic and thermal Energies -2014.443861 Eh
Sum of electronic and thermal Enthalpies -2014.442917 Eh
Sum of electronic and thermal Free Energies -2014.506712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 1.0943 0.9891 2.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9760 -107.4411 -104.2667 -2.4395 11.6007 8.5751

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