GENERAL INFO

Title: 000126960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 10 S 1
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: -1383.52194019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2863 0.2179 0.3276 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3786 -117.7454 -104.6990 -0.6777 6.2094 9.0765

JOB |

Energies

Energy Value Units
SCF Done: -1383.52191763 Eh
Zero-point correction 0.176897 Eh
Thermal correction to Energy 0.196135 Eh
Thermal correction to Enthalpy 0.197080 Eh
Thermal correction to Gibbs Free Energy 0.128101 Eh
Sum of electronic and zero-point Energies -1383.345020 Eh
Sum of electronic and thermal Energies -1383.325782 Eh
Sum of electronic and thermal Enthalpies -1383.324838 Eh
Sum of electronic and thermal Free Energies -1383.393816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2624 -0.2338 0.4582 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0346 -121.9077 -100.4865 -3.1781 -5.9287 -1.0443

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