GENERAL INFO

Title: 000256108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O7S2
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: -1558.32903711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 -2.8317 0.6648 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4288 -93.5538 -112.6893 0.4600 -25.3107 2.9892

JOB |

Energies

Energy Value Units
SCF Done: -1558.32900160 Eh
Zero-point correction 0.210730 Eh
Thermal correction to Energy 0.230231 Eh
Thermal correction to Enthalpy 0.231175 Eh
Thermal correction to Gibbs Free Energy 0.158531 Eh
Sum of electronic and zero-point Energies -1558.118272 Eh
Sum of electronic and thermal Energies -1558.098770 Eh
Sum of electronic and thermal Enthalpies -1558.097826 Eh
Sum of electronic and thermal Free Energies -1558.170471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9248 -2.9040 0.6374 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6025 -98.7930 -103.8348 -9.3430 -21.2025 -7.1312

Report data Creative Commons License
This HTML file Creative Commons License