GENERAL INFO

Title: 000260874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN4O2S
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: -1959.01129758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5724 -1.1915 0.8309 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6957 -175.2604 -168.9941 -11.2195 5.7786 15.5050

JOB |

Energies

Energy Value Units
SCF Done: -1959.01128303 Eh
Zero-point correction 0.306148 Eh
Thermal correction to Energy 0.330218 Eh
Thermal correction to Enthalpy 0.331163 Eh
Thermal correction to Gibbs Free Energy 0.247607 Eh
Sum of electronic and zero-point Energies -1958.705135 Eh
Sum of electronic and thermal Energies -1958.681065 Eh
Sum of electronic and thermal Enthalpies -1958.680120 Eh
Sum of electronic and thermal Free Energies -1958.763676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5567 1.2293 -0.8236 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4067 -176.0677 -168.4826 10.6075 -5.0732 15.5092

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