GENERAL INFO

Title: 000183448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 6 S 1
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: -1740.71559242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2486 3.0994 7.2428 8.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6616 -166.6514 -191.3628 6.7497 -11.2992 -7.7770

JOB |

Energies

Energy Value Units
SCF Done: -1740.71559403 Eh
Zero-point correction 0.461896 Eh
Thermal correction to Energy 0.493808 Eh
Thermal correction to Enthalpy 0.494752 Eh
Thermal correction to Gibbs Free Energy 0.395500 Eh
Sum of electronic and zero-point Energies -1740.253698 Eh
Sum of electronic and thermal Energies -1740.221786 Eh
Sum of electronic and thermal Enthalpies -1740.220842 Eh
Sum of electronic and thermal Free Energies -1740.320094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0650 -1.3395 7.4786 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0075 -168.6100 -190.6896 8.3043 11.1833 2.5629

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