GENERAL INFO

Title: 000257598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2S2
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: -2497.09290630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0559 0.7488 -0.9462 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6731 -145.9932 -156.2077 15.5747 -1.9912 4.5251

JOB |

Energies

Energy Value Units
SCF Done: -2497.09285346 Eh
Zero-point correction 0.201383 Eh
Thermal correction to Energy 0.221647 Eh
Thermal correction to Enthalpy 0.222591 Eh
Thermal correction to Gibbs Free Energy 0.145938 Eh
Sum of electronic and zero-point Energies -2496.891471 Eh
Sum of electronic and thermal Energies -2496.871207 Eh
Sum of electronic and thermal Enthalpies -2496.870262 Eh
Sum of electronic and thermal Free Energies -2496.946915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 -0.3110 1.2083 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8689 -142.4828 -158.7314 -14.2357 5.4772 0.6412

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