GENERAL INFO

Title: 000248661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O10S2
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: -2208.71805652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3627 1.1706 1.0575 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0043 -159.1181 -202.0412 18.0881 0.1213 22.2234

JOB |

Energies

Energy Value Units
SCF Done: -2208.71802638 Eh
Zero-point correction 0.398571 Eh
Thermal correction to Energy 0.432979 Eh
Thermal correction to Enthalpy 0.433924 Eh
Thermal correction to Gibbs Free Energy 0.324712 Eh
Sum of electronic and zero-point Energies -2208.319455 Eh
Sum of electronic and thermal Energies -2208.285047 Eh
Sum of electronic and thermal Enthalpies -2208.284103 Eh
Sum of electronic and thermal Free Energies -2208.393314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8106 -1.5370 1.1523 2.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2853 -176.8885 -198.3840 16.0202 -9.8346 -22.6022

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