GENERAL INFO

Title: 000213238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O3S
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: -820.713723558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0819 5.5697 2.5247 6.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4644 -66.6384 -66.7031 -2.2168 9.6824 0.4793

JOB |

Energies

Energy Value Units
SCF Done: -820.713692255 Eh
Zero-point correction 0.167476 Eh
Thermal correction to Energy 0.179732 Eh
Thermal correction to Enthalpy 0.180677 Eh
Thermal correction to Gibbs Free Energy 0.130068 Eh
Sum of electronic and zero-point Energies -820.546217 Eh
Sum of electronic and thermal Energies -820.533960 Eh
Sum of electronic and thermal Enthalpies -820.533016 Eh
Sum of electronic and thermal Free Energies -820.583624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2089 5.2752 3.2703 6.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0897 -68.1261 -64.8709 -3.9680 8.8451 1.4507

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