GENERAL INFO

Title: 000298347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO4S
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: -2019.70210839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 3.4308 -0.3246 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7118 -111.5645 -133.7210 -17.1802 -5.3875 2.9836

JOB |

Energies

Energy Value Units
SCF Done: -2019.70217733 Eh
Zero-point correction 0.150752 Eh
Thermal correction to Energy 0.167367 Eh
Thermal correction to Enthalpy 0.168312 Eh
Thermal correction to Gibbs Free Energy 0.104371 Eh
Sum of electronic and zero-point Energies -2019.551425 Eh
Sum of electronic and thermal Energies -2019.534810 Eh
Sum of electronic and thermal Enthalpies -2019.533866 Eh
Sum of electronic and thermal Free Energies -2019.597806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 1.6260 -2.9801 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3758 -127.5438 -123.2686 -14.0700 13.6574 -8.8464

Report data Creative Commons License
This HTML file Creative Commons License