GENERAL INFO

Title: 000285292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NS
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: -1680.05261498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0508 1.8593 -0.0002 2.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2792 -91.7575 -92.2129 -4.8623 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1680.05261488 Eh
Zero-point correction 0.107786 Eh
Thermal correction to Energy 0.118865 Eh
Thermal correction to Enthalpy 0.119809 Eh
Thermal correction to Gibbs Free Energy 0.069805 Eh
Sum of electronic and zero-point Energies -1679.944829 Eh
Sum of electronic and thermal Energies -1679.933750 Eh
Sum of electronic and thermal Enthalpies -1679.932806 Eh
Sum of electronic and thermal Free Energies -1679.982810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0551 -1.8544 0.0002 2.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4430 -91.7432 -92.2128 5.2251 -0.0008 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License