GENERAL INFO

Title: 000268632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6S2
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: -2018.68698813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5212 -0.4699 2.0693 4.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8560 -169.5116 -178.0783 7.9241 -9.2545 -1.3781

JOB |

Energies

Energy Value Units
SCF Done: -2018.68707202 Eh
Zero-point correction 0.333478 Eh
Thermal correction to Energy 0.362273 Eh
Thermal correction to Enthalpy 0.363217 Eh
Thermal correction to Gibbs Free Energy 0.271991 Eh
Sum of electronic and zero-point Energies -2018.353594 Eh
Sum of electronic and thermal Energies -2018.324799 Eh
Sum of electronic and thermal Enthalpies -2018.323855 Eh
Sum of electronic and thermal Free Energies -2018.415081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.2347 -1.8159 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8429 -168.4681 -177.7539 -11.9843 6.4168 0.9552

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