GENERAL INFO

Title: 000127259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108468
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: -1309.57954480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2779 2.0096 -0.1254 7.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2685 -114.2836 -104.2489 11.2688 1.4749 -2.3184

JOB |

Energies

Energy Value Units
SCF Done: -1309.57951001 Eh
Zero-point correction 0.197988 Eh
Thermal correction to Energy 0.215780 Eh
Thermal correction to Enthalpy 0.216725 Eh
Thermal correction to Gibbs Free Energy 0.151465 Eh
Sum of electronic and zero-point Energies -1309.381522 Eh
Sum of electronic and thermal Energies -1309.363730 Eh
Sum of electronic and thermal Enthalpies -1309.362785 Eh
Sum of electronic and thermal Free Energies -1309.428045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2937 1.9128 -0.4077 7.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5285 -113.4911 -104.6446 -9.9916 2.2157 3.2098

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