GENERAL INFO

Title: 000254194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O4S
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: -1553.70444691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5994 2.9099 1.6077 7.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1798 -166.3115 -168.7598 -1.3332 1.1505 2.6526

JOB |

Energies

Energy Value Units
SCF Done: -1553.70456362 Eh
Zero-point correction 0.475500 Eh
Thermal correction to Energy 0.502968 Eh
Thermal correction to Enthalpy 0.503912 Eh
Thermal correction to Gibbs Free Energy 0.417628 Eh
Sum of electronic and zero-point Energies -1553.229064 Eh
Sum of electronic and thermal Energies -1553.201596 Eh
Sum of electronic and thermal Enthalpies -1553.200652 Eh
Sum of electronic and thermal Free Energies -1553.286936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4652 3.4795 0.8223 7.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8842 -164.5945 -169.6942 -0.1799 0.7647 1.9756

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