GENERAL INFO

Title: 000008485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 3 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: -1326.17655879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7757 0.9901 0.2001 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2401 -141.3838 -141.2660 -3.3096 -0.8823 0.1996

JOB |

Energies

Energy Value Units
SCF Done: -1326.17639862 Eh
Zero-point correction 0.441896 Eh
Thermal correction to Energy 0.466499 Eh
Thermal correction to Enthalpy 0.467443 Eh
Thermal correction to Gibbs Free Energy 0.383930 Eh
Sum of electronic and zero-point Energies -1325.734503 Eh
Sum of electronic and thermal Energies -1325.709899 Eh
Sum of electronic and thermal Enthalpies -1325.708955 Eh
Sum of electronic and thermal Free Energies -1325.792469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7877 -0.9414 -0.0497 5.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7893 -141.2103 -141.3610 -4.8658 0.7945 -0.2008

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