GENERAL INFO

Title: 000018096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 4 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: -935.079845908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.1353 -1.1238 2.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1846 -79.6087 -81.0970 -0.0247 -0.0248 -0.0480

JOB |

Energies

Energy Value Units
SCF Done: -935.079850371 Eh
Zero-point correction 0.198628 Eh
Thermal correction to Energy 0.213842 Eh
Thermal correction to Enthalpy 0.214786 Eh
Thermal correction to Gibbs Free Energy 0.155315 Eh
Sum of electronic and zero-point Energies -934.881223 Eh
Sum of electronic and thermal Energies -934.866009 Eh
Sum of electronic and thermal Enthalpies -934.865064 Eh
Sum of electronic and thermal Free Energies -934.924535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.0863 1.2123 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1842 -78.6976 -80.6679 -0.0062 0.0025 0.7404

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