GENERAL INFO

Title: 000250481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O4S
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: -1169.42183150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5128 6.3851 0.2000 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7256 -128.9603 -111.6006 15.5166 1.2350 3.0152

JOB |

Energies

Energy Value Units
SCF Done: -1169.42170974 Eh
Zero-point correction 0.345241 Eh
Thermal correction to Energy 0.367138 Eh
Thermal correction to Enthalpy 0.368082 Eh
Thermal correction to Gibbs Free Energy 0.290190 Eh
Sum of electronic and zero-point Energies -1169.076468 Eh
Sum of electronic and thermal Energies -1169.054572 Eh
Sum of electronic and thermal Enthalpies -1169.053628 Eh
Sum of electronic and thermal Free Energies -1169.131520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4493 3.8946 -4.4786 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3113 -117.1850 -117.0227 -8.5759 12.4235 4.8002

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