GENERAL INFO

Title: 000147571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 7 S 2
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: -1558.31929818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5468 3.6353 -5.0234 9.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2855 -91.2490 -109.4578 13.9508 10.0274 8.5579

JOB |

Energies

Energy Value Units
SCF Done: -1558.31931150 Eh
Zero-point correction 0.210675 Eh
Thermal correction to Energy 0.230559 Eh
Thermal correction to Enthalpy 0.231503 Eh
Thermal correction to Gibbs Free Energy 0.159913 Eh
Sum of electronic and zero-point Energies -1558.108636 Eh
Sum of electronic and thermal Energies -1558.088752 Eh
Sum of electronic and thermal Enthalpies -1558.087808 Eh
Sum of electronic and thermal Free Energies -1558.159399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6326 5.4513 4.4571 9.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0418 -96.6425 -108.8763 -17.3164 14.3287 -4.7134

Report data Creative Commons License
This HTML file Creative Commons License