GENERAL INFO

Title: 000252311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClO4S2
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: -2364.66418573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7655 -4.0204 2.9992 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1722 -181.0482 -171.9024 -12.6208 3.5228 -5.7288

JOB |

Energies

Energy Value Units
SCF Done: -2364.66408945 Eh
Zero-point correction 0.303628 Eh
Thermal correction to Energy 0.329450 Eh
Thermal correction to Enthalpy 0.330395 Eh
Thermal correction to Gibbs Free Energy 0.244037 Eh
Sum of electronic and zero-point Energies -2364.360462 Eh
Sum of electronic and thermal Energies -2364.334639 Eh
Sum of electronic and thermal Enthalpies -2364.333695 Eh
Sum of electronic and thermal Free Energies -2364.420052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 4.2065 -2.7915 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3574 -175.3426 -182.2508 -6.2739 12.4210 3.0069

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