GENERAL INFO

Title: 000067090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 6 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: -1548.01729943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6677 1.9461 -0.0091 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9881 -137.0815 -161.3458 -11.2553 4.6303 0.8113

JOB |

Energies

Energy Value Units
SCF Done: -1548.01731046 Eh
Zero-point correction 0.392641 Eh
Thermal correction to Energy 0.417547 Eh
Thermal correction to Enthalpy 0.418491 Eh
Thermal correction to Gibbs Free Energy 0.337948 Eh
Sum of electronic and zero-point Energies -1547.624670 Eh
Sum of electronic and thermal Energies -1547.599763 Eh
Sum of electronic and thermal Enthalpies -1547.598819 Eh
Sum of electronic and thermal Free Energies -1547.679362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6420 -1.9928 -0.0397 4.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2276 -137.1049 -161.3051 -10.6778 -4.3263 -0.5908

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