GENERAL INFO

Title: 000116502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 4 S 5
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: -3214.41837889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5967 -4.5791 4.9947 7.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8787 -215.8964 -218.8871 3.7214 1.4091 -8.4828

JOB |

Energies

Energy Value Units
SCF Done: -3214.41837294 Eh
Zero-point correction 0.352933 Eh
Thermal correction to Energy 0.385886 Eh
Thermal correction to Enthalpy 0.386830 Eh
Thermal correction to Gibbs Free Energy 0.284298 Eh
Sum of electronic and zero-point Energies -3214.065440 Eh
Sum of electronic and thermal Energies -3214.032487 Eh
Sum of electronic and thermal Enthalpies -3214.031542 Eh
Sum of electronic and thermal Free Energies -3214.134075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 -5.0549 4.6675 7.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3232 -211.8634 -217.4581 7.3318 3.4545 -12.3490

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