GENERAL INFO

Title: 000241167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N2OS
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: -1925.85102875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5052 -1.5103 -2.1917 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1459 -111.8760 -124.6623 5.7870 8.5772 0.1752

JOB |

Energies

Energy Value Units
SCF Done: -1925.85106259 Eh
Zero-point correction 0.168547 Eh
Thermal correction to Energy 0.184181 Eh
Thermal correction to Enthalpy 0.185125 Eh
Thermal correction to Gibbs Free Energy 0.122185 Eh
Sum of electronic and zero-point Energies -1925.682515 Eh
Sum of electronic and thermal Energies -1925.666882 Eh
Sum of electronic and thermal Enthalpies -1925.665938 Eh
Sum of electronic and thermal Free Energies -1925.728877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5190 -0.2401 2.6433 3.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5490 -115.2156 -120.6994 -1.1249 11.2966 -5.8681

Report data Creative Commons License
This HTML file Creative Commons License