GENERAL INFO

Title: 000110626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -1134.70875361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2929 2.5433 0.2286 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8523 -121.6755 -120.7675 18.3668 2.0466 -0.3543

JOB |

Energies

Energy Value Units
SCF Done: -1134.70874787 Eh
Zero-point correction 0.391785 Eh
Thermal correction to Energy 0.415406 Eh
Thermal correction to Enthalpy 0.416350 Eh
Thermal correction to Gibbs Free Energy 0.334214 Eh
Sum of electronic and zero-point Energies -1134.316963 Eh
Sum of electronic and thermal Energies -1134.293342 Eh
Sum of electronic and thermal Enthalpies -1134.292397 Eh
Sum of electronic and thermal Free Energies -1134.374534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2895 2.5561 -0.0980 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3005 -121.8200 -120.6960 -17.5225 0.8964 -0.0942

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