GENERAL INFO

Title: 000142760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76118
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: -820.693977146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0596 3.2540 -0.6293 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5577 -68.6808 -69.3273 3.8222 0.0207 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -820.693990172 Eh
Zero-point correction 0.168523 Eh
Thermal correction to Energy 0.181236 Eh
Thermal correction to Enthalpy 0.182180 Eh
Thermal correction to Gibbs Free Energy 0.128189 Eh
Sum of electronic and zero-point Energies -820.525468 Eh
Sum of electronic and thermal Energies -820.512754 Eh
Sum of electronic and thermal Enthalpies -820.511810 Eh
Sum of electronic and thermal Free Energies -820.565801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0865 -3.2835 0.3043 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0884 -68.1364 -69.3251 -3.3782 -0.3876 -0.2995

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