GENERAL INFO

Title: 000049937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -859.952318690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 -2.5159 -0.0532 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4219 -74.7870 -75.9650 -6.7766 -0.7123 -0.3754

JOB |

Energies

Energy Value Units
SCF Done: -859.952349981 Eh
Zero-point correction 0.196446 Eh
Thermal correction to Energy 0.210339 Eh
Thermal correction to Enthalpy 0.211283 Eh
Thermal correction to Gibbs Free Energy 0.154187 Eh
Sum of electronic and zero-point Energies -859.755904 Eh
Sum of electronic and thermal Energies -859.742011 Eh
Sum of electronic and thermal Enthalpies -859.741067 Eh
Sum of electronic and thermal Free Energies -859.798163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1785 2.5702 -0.0148 4.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8106 -75.1256 -75.9172 -6.1589 0.8500 -0.0533

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