GENERAL INFO

Title: 000242810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O4S2
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: -1723.38878151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 -0.0721 -0.5239 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3274 -141.8874 -158.7130 6.9855 -0.3317 -0.4411

JOB |

Energies

Energy Value Units
SCF Done: -1723.38879559 Eh
Zero-point correction 0.438607 Eh
Thermal correction to Energy 0.467811 Eh
Thermal correction to Enthalpy 0.468755 Eh
Thermal correction to Gibbs Free Energy 0.369047 Eh
Sum of electronic and zero-point Energies -1722.950189 Eh
Sum of electronic and thermal Energies -1722.920985 Eh
Sum of electronic and thermal Enthalpies -1722.920041 Eh
Sum of electronic and thermal Free Energies -1723.019749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 0.0634 0.5250 0.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3995 -141.8060 -158.6539 -6.8313 0.2157 -0.1604

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