GENERAL INFO

Title: 000296494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O6S
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: -1085.36213366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9600 6.0283 1.0162 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3069 -89.4843 -90.4612 -2.6225 -10.1205 2.7700

JOB |

Energies

Energy Value Units
SCF Done: -1085.36210284 Eh
Zero-point correction 0.209716 Eh
Thermal correction to Energy 0.226112 Eh
Thermal correction to Enthalpy 0.227057 Eh
Thermal correction to Gibbs Free Energy 0.164124 Eh
Sum of electronic and zero-point Energies -1085.152387 Eh
Sum of electronic and thermal Energies -1085.135990 Eh
Sum of electronic and thermal Enthalpies -1085.135046 Eh
Sum of electronic and thermal Free Energies -1085.197979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9175 6.1170 0.3463 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0897 -88.7427 -91.5061 -4.8448 -10.0832 3.1047

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