GENERAL INFO

Title: 000273711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3S2
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: -1296.13344840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0930 0.6107 -0.3044 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7818 -86.2745 -92.8676 9.4574 -2.5380 7.2722

JOB |

Energies

Energy Value Units
SCF Done: -1296.13339220 Eh
Zero-point correction 0.208393 Eh
Thermal correction to Energy 0.222695 Eh
Thermal correction to Enthalpy 0.223639 Eh
Thermal correction to Gibbs Free Energy 0.166234 Eh
Sum of electronic and zero-point Energies -1295.924999 Eh
Sum of electronic and thermal Energies -1295.910697 Eh
Sum of electronic and thermal Enthalpies -1295.909753 Eh
Sum of electronic and thermal Free Energies -1295.967158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0941 0.4017 0.5470 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2953 -81.7861 -97.2740 -6.6781 -6.8066 -0.8171

Report data Creative Commons License
This HTML file Creative Commons License