GENERAL INFO

Title: 000149298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -820.700025437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 2.5804 -1.7967 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1937 -61.0826 -67.5772 -10.6133 5.1440 -4.1943

JOB |

Energies

Energy Value Units
SCF Done: -820.700022387 Eh
Zero-point correction 0.167885 Eh
Thermal correction to Energy 0.180417 Eh
Thermal correction to Enthalpy 0.181361 Eh
Thermal correction to Gibbs Free Energy 0.128757 Eh
Sum of electronic and zero-point Energies -820.532137 Eh
Sum of electronic and thermal Energies -820.519606 Eh
Sum of electronic and thermal Enthalpies -820.518661 Eh
Sum of electronic and thermal Free Energies -820.571266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -2.7603 -1.6346 3.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6856 -61.2730 -68.2928 -10.4218 -4.2698 3.4029

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