GENERAL INFO

Title: 000166784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 7 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: -1550.67408669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1890 -2.5630 -0.5246 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7987 -163.7440 -148.1836 -0.3247 6.4693 -3.7104

JOB |

Energies

Energy Value Units
SCF Done: -1550.67410577 Eh
Zero-point correction 0.445253 Eh
Thermal correction to Energy 0.476293 Eh
Thermal correction to Enthalpy 0.477237 Eh
Thermal correction to Gibbs Free Energy 0.376799 Eh
Sum of electronic and zero-point Energies -1550.228853 Eh
Sum of electronic and thermal Energies -1550.197813 Eh
Sum of electronic and thermal Enthalpies -1550.196869 Eh
Sum of electronic and thermal Free Energies -1550.297307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1826 2.5750 0.4662 2.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4817 -163.8578 -148.3632 0.0559 -6.4243 -3.3959

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