GENERAL INFO

Title: 000260869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl2N4O2S
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: -2418.38714393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 -1.9426 1.4260 2.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0366 -186.0737 -192.2921 -13.8771 8.7212 11.9389

JOB |

Energies

Energy Value Units
SCF Done: -2418.38708604 Eh
Zero-point correction 0.296631 Eh
Thermal correction to Energy 0.321921 Eh
Thermal correction to Enthalpy 0.322865 Eh
Thermal correction to Gibbs Free Energy 0.235703 Eh
Sum of electronic and zero-point Energies -2418.090455 Eh
Sum of electronic and thermal Energies -2418.065165 Eh
Sum of electronic and thermal Enthalpies -2418.064221 Eh
Sum of electronic and thermal Free Energies -2418.151383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6767 2.0320 -1.4524 2.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1175 -181.5597 -191.9982 20.0194 -10.6931 10.2554

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