GENERAL INFO

Title: 000242814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O2S2
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: -1759.79128926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.4474 0.0017 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3167 -162.4863 -164.4494 0.0319 -1.0522 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1759.79119685 Eh
Zero-point correction 0.392597 Eh
Thermal correction to Energy 0.419825 Eh
Thermal correction to Enthalpy 0.420769 Eh
Thermal correction to Gibbs Free Energy 0.323842 Eh
Sum of electronic and zero-point Energies -1759.398599 Eh
Sum of electronic and thermal Energies -1759.371372 Eh
Sum of electronic and thermal Enthalpies -1759.370428 Eh
Sum of electronic and thermal Free Energies -1759.467355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.4486 0.0021 1.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8046 -163.3774 -163.9496 0.0020 -4.3466 0.0076

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