GENERAL INFO

Title: 000237749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H38S2
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: -1579.75452632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2927 -0.6125 0.2947 0.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4065 -146.0705 -158.0729 3.1930 1.4599 -7.7043

JOB |

Energies

Energy Value Units
SCF Done: -1579.75439333 Eh
Zero-point correction 0.531299 Eh
Thermal correction to Energy 0.560437 Eh
Thermal correction to Enthalpy 0.561381 Eh
Thermal correction to Gibbs Free Energy 0.468643 Eh
Sum of electronic and zero-point Energies -1579.223094 Eh
Sum of electronic and thermal Energies -1579.193957 Eh
Sum of electronic and thermal Enthalpies -1579.193013 Eh
Sum of electronic and thermal Free Energies -1579.285750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5242 -0.4834 -0.1898 0.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3854 -144.3447 -160.0822 1.7488 3.5690 5.2532

Report data Creative Commons License
This HTML file Creative Commons License