GENERAL INFO

Title: 000165018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104010
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: -859.945040511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3364 -3.0821 -0.6737 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4038 -75.1901 -75.7150 6.8585 0.5732 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -859.945064125 Eh
Zero-point correction 0.196407 Eh
Thermal correction to Energy 0.210524 Eh
Thermal correction to Enthalpy 0.211468 Eh
Thermal correction to Gibbs Free Energy 0.153797 Eh
Sum of electronic and zero-point Energies -859.748658 Eh
Sum of electronic and thermal Energies -859.734540 Eh
Sum of electronic and thermal Enthalpies -859.733596 Eh
Sum of electronic and thermal Free Energies -859.791267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3819 3.1054 0.3094 3.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7985 -74.6417 -75.7059 -6.4457 0.2306 0.2617

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