GENERAL INFO

Title: 000211721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNOS2
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: -1771.12165897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 1.5164 1.1466 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8071 -124.7475 -104.0610 5.0526 -1.2201 -3.6651

JOB |

Energies

Energy Value Units
SCF Done: -1771.12167388 Eh
Zero-point correction 0.157270 Eh
Thermal correction to Energy 0.171487 Eh
Thermal correction to Enthalpy 0.172431 Eh
Thermal correction to Gibbs Free Energy 0.114034 Eh
Sum of electronic and zero-point Energies -1770.964404 Eh
Sum of electronic and thermal Energies -1770.950187 Eh
Sum of electronic and thermal Enthalpies -1770.949243 Eh
Sum of electronic and thermal Free Energies -1771.007640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7383 -0.9048 -1.6427 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2309 -117.9919 -109.0608 -6.9109 -1.0565 -9.4668

Report data Creative Commons License
This HTML file Creative Commons License