GENERAL INFO

Title: 000152205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 9 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: -1309.55984169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 3.6245 -3.4684 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3704 -117.7090 -100.8902 -4.8389 -0.5172 -8.8505

JOB |

Energies

Energy Value Units
SCF Done: -1309.55983782 Eh
Zero-point correction 0.195570 Eh
Thermal correction to Energy 0.215131 Eh
Thermal correction to Enthalpy 0.216075 Eh
Thermal correction to Gibbs Free Energy 0.145683 Eh
Sum of electronic and zero-point Energies -1309.364268 Eh
Sum of electronic and thermal Energies -1309.344707 Eh
Sum of electronic and thermal Enthalpies -1309.343762 Eh
Sum of electronic and thermal Free Energies -1309.414155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9341 2.5295 -3.1300 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4870 -106.7347 -103.1970 3.9507 -10.5500 0.7280

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