GENERAL INFO

Title: 000278792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO6S2
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: -2229.62326577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7238 1.8160 -4.7881 6.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3086 -191.4483 -202.4832 -10.2771 -18.4983 1.0481

JOB |

Energies

Energy Value Units
SCF Done: -2229.62321331 Eh
Zero-point correction 0.438720 Eh
Thermal correction to Energy 0.473457 Eh
Thermal correction to Enthalpy 0.474401 Eh
Thermal correction to Gibbs Free Energy 0.364469 Eh
Sum of electronic and zero-point Energies -2229.184493 Eh
Sum of electronic and thermal Energies -2229.149757 Eh
Sum of electronic and thermal Enthalpies -2229.148813 Eh
Sum of electronic and thermal Free Energies -2229.258744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8780 0.0372 5.7876 6.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3802 -181.8603 -200.3449 11.8284 -8.6795 4.4275

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