GENERAL INFO

Title: 000229558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O4S
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: -1287.18911936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0822 3.8083 -0.7969 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3548 -142.7956 -137.6675 40.9951 -6.1482 0.2481

JOB |

Energies

Energy Value Units
SCF Done: -1287.18905290 Eh
Zero-point correction 0.429710 Eh
Thermal correction to Energy 0.455709 Eh
Thermal correction to Enthalpy 0.456653 Eh
Thermal correction to Gibbs Free Energy 0.366521 Eh
Sum of electronic and zero-point Energies -1286.759342 Eh
Sum of electronic and thermal Energies -1286.733344 Eh
Sum of electronic and thermal Enthalpies -1286.732400 Eh
Sum of electronic and thermal Free Energies -1286.822532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 3.8594 -0.4887 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9271 -143.1761 -137.6158 39.8995 -2.8032 -0.4972

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