GENERAL INFO

Title: 000273132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNOS
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: -1295.79308800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5396 2.2432 0.0005 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3508 -76.9230 -86.1604 4.4343 -0.0023 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1295.79308796 Eh
Zero-point correction 0.121899 Eh
Thermal correction to Energy 0.132492 Eh
Thermal correction to Enthalpy 0.133437 Eh
Thermal correction to Gibbs Free Energy 0.084993 Eh
Sum of electronic and zero-point Energies -1295.671189 Eh
Sum of electronic and thermal Energies -1295.660596 Eh
Sum of electronic and thermal Enthalpies -1295.659651 Eh
Sum of electronic and thermal Free Energies -1295.708095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4983 -2.3070 -0.0005 4.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0076 -77.7177 -86.1605 -4.7647 0.0023 0.0002

Report data Creative Commons License
This HTML file Creative Commons License