GENERAL INFO

Title: 000294759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O9S
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: -1734.20071720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6118 -0.2482 0.3718 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4673 -152.4926 -185.1912 12.6336 -18.4416 -7.9476

JOB |

Energies

Energy Value Units
SCF Done: -1734.20061195 Eh
Zero-point correction 0.372921 Eh
Thermal correction to Energy 0.399838 Eh
Thermal correction to Enthalpy 0.400782 Eh
Thermal correction to Gibbs Free Energy 0.314587 Eh
Sum of electronic and zero-point Energies -1733.827691 Eh
Sum of electronic and thermal Energies -1733.800774 Eh
Sum of electronic and thermal Enthalpies -1733.799830 Eh
Sum of electronic and thermal Free Energies -1733.886025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2710 -1.5123 -0.5115 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0201 -160.7115 -185.0677 -0.6076 16.6911 8.1504

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