GENERAL INFO

Title: 000275705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18OS2
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: -1186.26061791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 -1.0059 -1.4370 2.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4280 -89.0400 -87.9640 3.1627 0.3216 -3.5320

JOB |

Energies

Energy Value Units
SCF Done: -1186.26055080 Eh
Zero-point correction 0.243746 Eh
Thermal correction to Energy 0.260168 Eh
Thermal correction to Enthalpy 0.261112 Eh
Thermal correction to Gibbs Free Energy 0.200243 Eh
Sum of electronic and zero-point Energies -1186.016805 Eh
Sum of electronic and thermal Energies -1186.000383 Eh
Sum of electronic and thermal Enthalpies -1185.999438 Eh
Sum of electronic and thermal Free Energies -1186.060308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2357 1.7770 0.3116 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4977 -92.0361 -84.7982 -3.1077 1.0911 1.4796

Report data Creative Commons License
This HTML file Creative Commons License