GENERAL INFO

Title: 000282164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O6S2
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: -2020.78183077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6367 0.7753 -0.3074 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7874 -171.6308 -173.6029 -3.4490 18.1174 8.2252

JOB |

Energies

Energy Value Units
SCF Done: -2020.78188763 Eh
Zero-point correction 0.381400 Eh
Thermal correction to Energy 0.408728 Eh
Thermal correction to Enthalpy 0.409672 Eh
Thermal correction to Gibbs Free Energy 0.323801 Eh
Sum of electronic and zero-point Energies -2020.400488 Eh
Sum of electronic and thermal Energies -2020.373160 Eh
Sum of electronic and thermal Enthalpies -2020.372215 Eh
Sum of electronic and thermal Free Energies -2020.458087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8030 -1.6072 -0.3835 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9851 -203.2837 -163.9575 -5.6366 6.6056 4.0460

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