GENERAL INFO

Title: 000134733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 12 S 3
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: -2794.49590987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 -3.9420 -3.2363 5.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6357 -218.7619 -228.5684 31.0456 -32.1438 3.4603

JOB |

Energies

Energy Value Units
SCF Done: -2794.49598153 Eh
Zero-point correction 0.411227 Eh
Thermal correction to Energy 0.446911 Eh
Thermal correction to Enthalpy 0.447855 Eh
Thermal correction to Gibbs Free Energy 0.340085 Eh
Sum of electronic and zero-point Energies -2794.084755 Eh
Sum of electronic and thermal Energies -2794.049071 Eh
Sum of electronic and thermal Enthalpies -2794.048127 Eh
Sum of electronic and thermal Free Energies -2794.155897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 -4.2359 -2.8379 5.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6219 -216.9497 -226.3049 22.6555 -31.0055 0.4050

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