GENERAL INFO

Title: 000225966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2S2
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: -1338.76322213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3563 1.4134 2.0107 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7505 -95.6151 -107.2423 -6.5901 12.8346 -2.8119

JOB |

Energies

Energy Value Units
SCF Done: -1338.76324298 Eh
Zero-point correction 0.285535 Eh
Thermal correction to Energy 0.304832 Eh
Thermal correction to Enthalpy 0.305776 Eh
Thermal correction to Gibbs Free Energy 0.231818 Eh
Sum of electronic and zero-point Energies -1338.477708 Eh
Sum of electronic and thermal Energies -1338.458411 Eh
Sum of electronic and thermal Enthalpies -1338.457467 Eh
Sum of electronic and thermal Free Energies -1338.531425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3533 1.2789 -2.1008 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9950 -95.1134 -106.9179 7.1816 12.5731 2.0270

Report data Creative Commons License
This HTML file Creative Commons License