GENERAL INFO

Title: 000257654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O8S3
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: -2718.70059198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7863 -4.3428 1.2865 4.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9343 -268.5568 -214.9247 3.8995 -42.7029 3.5817

JOB |

Energies

Energy Value Units
SCF Done: -2718.70051896 Eh
Zero-point correction 0.362532 Eh
Thermal correction to Energy 0.396282 Eh
Thermal correction to Enthalpy 0.397226 Eh
Thermal correction to Gibbs Free Energy 0.293712 Eh
Sum of electronic and zero-point Energies -2718.337987 Eh
Sum of electronic and thermal Energies -2718.304237 Eh
Sum of electronic and thermal Enthalpies -2718.303293 Eh
Sum of electronic and thermal Free Energies -2718.406807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6322 -1.4976 0.0270 4.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5352 -205.0737 -225.7237 19.1104 10.4714 38.2632

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