GENERAL INFO

Title: 000268050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O8S2
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: -2211.48443117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9764 4.1185 -7.3929 10.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3041 -172.2195 -211.4748 7.6093 -3.7583 -2.8650

JOB |

Energies

Energy Value Units
SCF Done: -2211.48433804 Eh
Zero-point correction 0.434064 Eh
Thermal correction to Energy 0.467247 Eh
Thermal correction to Enthalpy 0.468191 Eh
Thermal correction to Gibbs Free Energy 0.363731 Eh
Sum of electronic and zero-point Energies -2211.050274 Eh
Sum of electronic and thermal Energies -2211.017091 Eh
Sum of electronic and thermal Enthalpies -2211.016147 Eh
Sum of electronic and thermal Free Energies -2211.120607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5566 3.7838 -6.9905 10.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5316 -174.2564 -208.7750 5.7502 -7.4793 -6.5033

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