GENERAL INFO

Title: 000124695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 6 S 2
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: -1944.64392151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0687 -170.7434 -166.7264 26.1322 4.4379 -1.5343

JOB |

Energies

Energy Value Units
SCF Done: -1944.64393075 Eh
Zero-point correction 0.364169 Eh
Thermal correction to Energy 0.393119 Eh
Thermal correction to Enthalpy 0.394064 Eh
Thermal correction to Gibbs Free Energy 0.300737 Eh
Sum of electronic and zero-point Energies -1944.279762 Eh
Sum of electronic and thermal Energies -1944.250811 Eh
Sum of electronic and thermal Enthalpies -1944.249867 Eh
Sum of electronic and thermal Free Energies -1944.343194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1350 -171.7381 -166.6648 -27.5291 -3.8648 -1.5001

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