GENERAL INFO

Title: 000283894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2S3
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: -2114.90239271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 -0.6636 6.0260 6.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1454 -174.3141 -170.5706 -9.7874 0.9655 -0.7504

JOB |

Energies

Energy Value Units
SCF Done: -2114.90239483 Eh
Zero-point correction 0.298990 Eh
Thermal correction to Energy 0.321841 Eh
Thermal correction to Enthalpy 0.322785 Eh
Thermal correction to Gibbs Free Energy 0.242891 Eh
Sum of electronic and zero-point Energies -2114.603405 Eh
Sum of electronic and thermal Energies -2114.580554 Eh
Sum of electronic and thermal Enthalpies -2114.579609 Eh
Sum of electronic and thermal Free Energies -2114.659504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -6.0660 0.0062 6.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8879 -161.0653 -175.6244 0.0116 -1.2765 0.1085

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