GENERAL INFO

Title: 000015953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11066
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: -820.693574883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4884 -3.3668 -0.0273 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4801 -63.6281 -69.4039 13.4563 0.1252 0.0671

JOB |

Energies

Energy Value Units
SCF Done: -820.693574872 Eh
Zero-point correction 0.168618 Eh
Thermal correction to Energy 0.181245 Eh
Thermal correction to Enthalpy 0.182189 Eh
Thermal correction to Gibbs Free Energy 0.127782 Eh
Sum of electronic and zero-point Energies -820.524957 Eh
Sum of electronic and thermal Energies -820.512330 Eh
Sum of electronic and thermal Enthalpies -820.511386 Eh
Sum of electronic and thermal Free Energies -820.565793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 3.3644 -0.0096 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8952 -63.5508 -69.4046 12.7523 -0.0343 -0.0194

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