GENERAL INFO

Title: 000261135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O8S2
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: -2055.82577746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 0.1993 1.1629 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9885 -187.7267 -175.9347 -3.6306 18.2078 -16.1335

JOB |

Energies

Energy Value Units
SCF Done: -2055.82575026 Eh
Zero-point correction 0.349399 Eh
Thermal correction to Energy 0.375932 Eh
Thermal correction to Enthalpy 0.376876 Eh
Thermal correction to Gibbs Free Energy 0.289489 Eh
Sum of electronic and zero-point Energies -2055.476351 Eh
Sum of electronic and thermal Energies -2055.449818 Eh
Sum of electronic and thermal Enthalpies -2055.448874 Eh
Sum of electronic and thermal Free Energies -2055.536261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 0.1988 1.1421 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6993 -183.9046 -174.9315 -15.5964 12.0038 -19.6408

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