GENERAL INFO

Title: 000230649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O6S2
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: -1483.19034667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0006 0.2131 0.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8121 -109.3685 -111.0718 -25.5189 -0.1169 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1483.19033516 Eh
Zero-point correction 0.207116 Eh
Thermal correction to Energy 0.226784 Eh
Thermal correction to Enthalpy 0.227728 Eh
Thermal correction to Gibbs Free Energy 0.154508 Eh
Sum of electronic and zero-point Energies -1482.983219 Eh
Sum of electronic and thermal Energies -1482.963551 Eh
Sum of electronic and thermal Enthalpies -1482.962607 Eh
Sum of electronic and thermal Free Energies -1483.035827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0004 0.2130 0.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9368 -108.2418 -111.0549 -25.9443 0.0025 0.0006

Report data Creative Commons License
This HTML file Creative Commons License