GENERAL INFO

Title: 000089829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -899.203306157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3077 -2.4063 0.0114 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9978 -81.2914 -82.2849 -8.8491 0.6915 -0.4732

JOB |

Energies

Energy Value Units
SCF Done: -899.203302577 Eh
Zero-point correction 0.224315 Eh
Thermal correction to Energy 0.239613 Eh
Thermal correction to Enthalpy 0.240557 Eh
Thermal correction to Gibbs Free Energy 0.179784 Eh
Sum of electronic and zero-point Energies -898.978987 Eh
Sum of electronic and thermal Energies -898.963690 Eh
Sum of electronic and thermal Enthalpies -898.962746 Eh
Sum of electronic and thermal Free Energies -899.023519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2828 2.4401 -0.0334 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1343 -81.6020 -82.3321 8.3386 -0.6391 -0.0781

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