GENERAL INFO

Title: 000166722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 5 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: -1397.91417009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1517 -1.5563 -1.6382 5.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6924 -139.2370 -142.6360 -7.5994 -5.6255 2.6532

JOB |

Energies

Energy Value Units
SCF Done: -1397.91415263 Eh
Zero-point correction 0.392590 Eh
Thermal correction to Energy 0.417750 Eh
Thermal correction to Enthalpy 0.418694 Eh
Thermal correction to Gibbs Free Energy 0.336429 Eh
Sum of electronic and zero-point Energies -1397.521563 Eh
Sum of electronic and thermal Energies -1397.496402 Eh
Sum of electronic and thermal Enthalpies -1397.495458 Eh
Sum of electronic and thermal Free Energies -1397.577723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0465 -1.8135 -1.6991 5.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3007 -140.1030 -142.6757 -8.7209 -5.4790 2.4384

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