GENERAL INFO

Title: 000247756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2S
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: -1853.04166899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0640 -0.7778 2.2739 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7867 -126.8073 -119.8639 -4.6153 10.9117 3.4983

JOB |

Energies

Energy Value Units
SCF Done: -1853.04172145 Eh
Zero-point correction 0.208546 Eh
Thermal correction to Energy 0.225616 Eh
Thermal correction to Enthalpy 0.226561 Eh
Thermal correction to Gibbs Free Energy 0.159343 Eh
Sum of electronic and zero-point Energies -1852.833176 Eh
Sum of electronic and thermal Energies -1852.816105 Eh
Sum of electronic and thermal Enthalpies -1852.815161 Eh
Sum of electronic and thermal Free Energies -1852.882378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9971 -0.7230 -2.4064 4.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1216 -126.7188 -120.6420 4.4227 12.9222 -2.6504

Report data Creative Commons License
This HTML file Creative Commons License