GENERAL INFO

Title: 000275398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClN6O2S
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: -2107.49029215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6936 0.2103 -5.4948 6.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0323 -171.2620 -192.4355 5.1278 -18.4915 -4.6538

JOB |

Energies

Energy Value Units
SCF Done: -2107.49025355 Eh
Zero-point correction 0.341621 Eh
Thermal correction to Energy 0.369168 Eh
Thermal correction to Enthalpy 0.370112 Eh
Thermal correction to Gibbs Free Energy 0.278240 Eh
Sum of electronic and zero-point Energies -2107.148633 Eh
Sum of electronic and thermal Energies -2107.121086 Eh
Sum of electronic and thermal Enthalpies -2107.120142 Eh
Sum of electronic and thermal Free Energies -2107.212013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 0.1473 5.6156 6.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5513 -172.2334 -187.3326 0.2377 18.2166 -7.3794

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