GENERAL INFO

Title: 000264207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O6S2
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: -2288.67148149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0410 -5.2472 0.6346 6.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7703 -191.6734 -210.4671 12.5626 -5.2812 0.7885

JOB |

Energies

Energy Value Units
SCF Done: -2288.67136258 Eh
Zero-point correction 0.446005 Eh
Thermal correction to Energy 0.479031 Eh
Thermal correction to Enthalpy 0.479976 Eh
Thermal correction to Gibbs Free Energy 0.374078 Eh
Sum of electronic and zero-point Energies -2288.225358 Eh
Sum of electronic and thermal Energies -2288.192331 Eh
Sum of electronic and thermal Enthalpies -2288.191387 Eh
Sum of electronic and thermal Free Energies -2288.297284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1318 2.3810 2.2761 6.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7033 -216.6045 -197.4699 -10.3249 9.4176 -7.5784

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