GENERAL INFO

Title: 000286338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S
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: -1168.39631055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2525 -0.0768 0.8435 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0187 -105.5547 -115.8775 -2.2757 0.3587 -6.8391

JOB |

Energies

Energy Value Units
SCF Done: -1168.39623481 Eh
Zero-point correction 0.326233 Eh
Thermal correction to Energy 0.346634 Eh
Thermal correction to Enthalpy 0.347578 Eh
Thermal correction to Gibbs Free Energy 0.273469 Eh
Sum of electronic and zero-point Energies -1168.070002 Eh
Sum of electronic and thermal Energies -1168.049601 Eh
Sum of electronic and thermal Enthalpies -1168.048657 Eh
Sum of electronic and thermal Free Energies -1168.122766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3564 -0.2280 -0.4344 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5217 -111.1724 -110.6297 3.6220 0.6146 -8.1968

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