GENERAL INFO

Title: 000223227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClN5O6S2
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: -2751.78438017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3475 -8.5325 -4.8869 11.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3897 -259.2173 -216.3649 6.2042 27.2916 -5.9632

JOB |

Energies

Energy Value Units
SCF Done: -2751.78445922 Eh
Zero-point correction 0.358150 Eh
Thermal correction to Energy 0.392974 Eh
Thermal correction to Enthalpy 0.393919 Eh
Thermal correction to Gibbs Free Energy 0.285796 Eh
Sum of electronic and zero-point Energies -2751.426309 Eh
Sum of electronic and thermal Energies -2751.391485 Eh
Sum of electronic and thermal Enthalpies -2751.390541 Eh
Sum of electronic and thermal Free Energies -2751.498663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1612 10.3554 -0.8648 11.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9469 -248.5755 -222.5523 4.6700 -18.2811 -11.0959

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