GENERAL INFO

Title: 000000699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1471.68702638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3965 -5.6293 1.3821 7.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1900 -154.1766 -147.3105 -3.3891 25.2076 2.1458

JOB |

Energies

Energy Value Units
SCF Done: -1471.68710579 Eh
Zero-point correction 0.365671 Eh
Thermal correction to Energy 0.388869 Eh
Thermal correction to Enthalpy 0.389814 Eh
Thermal correction to Gibbs Free Energy 0.311731 Eh
Sum of electronic and zero-point Energies -1471.321434 Eh
Sum of electronic and thermal Energies -1471.298236 Eh
Sum of electronic and thermal Enthalpies -1471.297292 Eh
Sum of electronic and thermal Free Energies -1471.375375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7650 5.3476 0.9472 7.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2097 -152.8607 -145.5458 0.3750 -22.8402 0.2694

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