GENERAL INFO

Title: 000124742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 O 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2944.44075623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2130 -5.4107 -0.3876 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7427 -225.1528 -229.7453 21.1761 -26.5959 14.5907

JOB |

Energies

Energy Value Units
SCF Done: -2944.44075542 Eh
Zero-point correction 0.384869 Eh
Thermal correction to Energy 0.423165 Eh
Thermal correction to Enthalpy 0.424109 Eh
Thermal correction to Gibbs Free Energy 0.309325 Eh
Sum of electronic and zero-point Energies -2944.055886 Eh
Sum of electronic and thermal Energies -2944.017590 Eh
Sum of electronic and thermal Enthalpies -2944.016646 Eh
Sum of electronic and thermal Free Energies -2944.131431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5645 5.9908 -0.0725 6.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9263 -216.6312 -237.9755 -20.6041 25.3527 12.6532

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