GENERAL INFO

Title: 000079979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50941
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: -935.065779387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6327 -1.5579 0.2329 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3898 -80.9806 -80.2338 5.7080 -0.3863 -0.2319

JOB |

Energies

Energy Value Units
SCF Done: -935.065766604 Eh
Zero-point correction 0.199927 Eh
Thermal correction to Energy 0.214389 Eh
Thermal correction to Enthalpy 0.215333 Eh
Thermal correction to Gibbs Free Energy 0.155664 Eh
Sum of electronic and zero-point Energies -934.865840 Eh
Sum of electronic and thermal Energies -934.851377 Eh
Sum of electronic and thermal Enthalpies -934.850433 Eh
Sum of electronic and thermal Free Energies -934.910103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6609 1.5406 0.2665 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4686 -80.4441 -80.2296 6.0072 0.4617 0.2357

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