GENERAL INFO

Title: 000015804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1323.04835058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1881 -2.3339 -1.8923 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6838 -134.1179 -130.8998 -19.2750 -10.6060 -3.0827

JOB |

Energies

Energy Value Units
SCF Done: -1323.04834534 Eh
Zero-point correction 0.404204 Eh
Thermal correction to Energy 0.430080 Eh
Thermal correction to Enthalpy 0.431025 Eh
Thermal correction to Gibbs Free Energy 0.342386 Eh
Sum of electronic and zero-point Energies -1322.644141 Eh
Sum of electronic and thermal Energies -1322.618265 Eh
Sum of electronic and thermal Enthalpies -1322.617321 Eh
Sum of electronic and thermal Free Energies -1322.705960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1720 -0.3872 -2.9971 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5893 -129.8823 -135.6964 -7.3701 -20.8307 -2.6814

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