GENERAL INFO

Title: 000067392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1397.72751139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2869 -0.0453 0.4934 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5133 -134.7088 -150.7635 3.6078 1.6656 1.3602

JOB |

Energies

Energy Value Units
SCF Done: -1397.72753382 Eh
Zero-point correction 0.385769 Eh
Thermal correction to Energy 0.408040 Eh
Thermal correction to Enthalpy 0.408985 Eh
Thermal correction to Gibbs Free Energy 0.333966 Eh
Sum of electronic and zero-point Energies -1397.341765 Eh
Sum of electronic and thermal Energies -1397.319493 Eh
Sum of electronic and thermal Enthalpies -1397.318549 Eh
Sum of electronic and thermal Free Energies -1397.393567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2908 -0.0937 0.4442 5.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2841 -134.9037 -150.7545 5.1058 -1.0341 -1.1711

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