GENERAL INFO

Title: 000285328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179361
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: -1680.05139583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5336 -0.8908 -0.0003 2.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9369 -88.4497 -92.2445 -7.4699 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1680.05139204 Eh
Zero-point correction 0.107887 Eh
Thermal correction to Energy 0.118925 Eh
Thermal correction to Enthalpy 0.119869 Eh
Thermal correction to Gibbs Free Energy 0.069990 Eh
Sum of electronic and zero-point Energies -1679.943506 Eh
Sum of electronic and thermal Energies -1679.932467 Eh
Sum of electronic and thermal Enthalpies -1679.931523 Eh
Sum of electronic and thermal Free Energies -1679.981402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 0.8524 0.0003 2.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4652 -87.6115 -92.2444 6.3525 -0.0013 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License