GENERAL INFO

Title: 000147353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 6 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: -1600.94692639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 6.8734 -0.1327 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2880 -121.1319 -130.5262 -0.0115 -0.6004 -0.1277

JOB |

Energies

Energy Value Units
SCF Done: -1600.94692505 Eh
Zero-point correction 0.291102 Eh
Thermal correction to Energy 0.312897 Eh
Thermal correction to Enthalpy 0.313841 Eh
Thermal correction to Gibbs Free Energy 0.236359 Eh
Sum of electronic and zero-point Energies -1600.655823 Eh
Sum of electronic and thermal Energies -1600.634028 Eh
Sum of electronic and thermal Enthalpies -1600.633084 Eh
Sum of electronic and thermal Free Energies -1600.710566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.8744 -0.0556 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2882 -120.7689 -130.5268 -0.0039 -0.6013 -0.0810

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