GENERAL INFO

Title: 000152033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2 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: -1285.62765626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 -0.1738 0.1940 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5951 -130.4489 -145.5605 -19.1333 0.8526 0.9957

JOB |

Energies

Energy Value Units
SCF Done: -1285.62767844 Eh
Zero-point correction 0.376273 Eh
Thermal correction to Energy 0.401611 Eh
Thermal correction to Enthalpy 0.402555 Eh
Thermal correction to Gibbs Free Energy 0.317905 Eh
Sum of electronic and zero-point Energies -1285.251405 Eh
Sum of electronic and thermal Energies -1285.226067 Eh
Sum of electronic and thermal Enthalpies -1285.225123 Eh
Sum of electronic and thermal Free Energies -1285.309773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0941 0.1885 0.0917 3.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6153 -130.6805 -145.4552 -19.6719 -0.3323 -0.7655

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