GENERAL INFO

Title: 000102626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81912
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: -820.823612328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3104 0.9772 -0.3606 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5272 -60.4444 -61.7098 -10.6855 -13.1822 -7.9721

JOB |

Energies

Energy Value Units
SCF Done: -820.823603124 Eh
Zero-point correction 0.170608 Eh
Thermal correction to Energy 0.182825 Eh
Thermal correction to Enthalpy 0.183769 Eh
Thermal correction to Gibbs Free Energy 0.130388 Eh
Sum of electronic and zero-point Energies -820.652995 Eh
Sum of electronic and thermal Energies -820.640778 Eh
Sum of electronic and thermal Enthalpies -820.639834 Eh
Sum of electronic and thermal Free Energies -820.693215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 -0.2415 -1.0401 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4117 -63.3113 -58.7003 -14.7062 9.2415 7.7683

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