GENERAL INFO

Title: 000289095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Cl2N2O4S
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: -2535.27189118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1526 6.2538 -0.3467 6.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6398 -181.1922 -211.0438 -14.3492 -32.2003 -10.0312

JOB |

Energies

Energy Value Units
SCF Done: -2535.27182329 Eh
Zero-point correction 0.300607 Eh
Thermal correction to Energy 0.326089 Eh
Thermal correction to Enthalpy 0.327034 Eh
Thermal correction to Gibbs Free Energy 0.243313 Eh
Sum of electronic and zero-point Energies -2534.971216 Eh
Sum of electronic and thermal Energies -2534.945734 Eh
Sum of electronic and thermal Enthalpies -2534.944790 Eh
Sum of electronic and thermal Free Energies -2535.028510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4341 -2.7016 5.1020 6.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1509 -176.2925 -205.3628 19.1200 33.4178 -8.3008

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