GENERAL INFO

Title: 000061596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 4 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: -1288.32559042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2214 0.7143 1.9628 4.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0945 -141.5606 -130.8188 6.6038 20.7970 3.2451

JOB |

Energies

Energy Value Units
SCF Done: -1288.32552345 Eh
Zero-point correction 0.450335 Eh
Thermal correction to Energy 0.477273 Eh
Thermal correction to Enthalpy 0.478217 Eh
Thermal correction to Gibbs Free Energy 0.386948 Eh
Sum of electronic and zero-point Energies -1287.875189 Eh
Sum of electronic and thermal Energies -1287.848251 Eh
Sum of electronic and thermal Enthalpies -1287.847306 Eh
Sum of electronic and thermal Free Energies -1287.938575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2440 0.2408 2.0280 4.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8401 -142.4706 -129.2456 1.5728 19.9644 0.3131

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