GENERAL INFO

Title: 000260828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO3S
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: -2024.25026751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6422 4.6825 2.3924 5.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5509 -133.0872 -129.4528 1.8524 7.3661 3.8864

JOB |

Energies

Energy Value Units
SCF Done: -2024.25035017 Eh
Zero-point correction 0.220959 Eh
Thermal correction to Energy 0.241456 Eh
Thermal correction to Enthalpy 0.242400 Eh
Thermal correction to Gibbs Free Energy 0.169480 Eh
Sum of electronic and zero-point Energies -2024.029391 Eh
Sum of electronic and thermal Energies -2024.008894 Eh
Sum of electronic and thermal Enthalpies -2024.007950 Eh
Sum of electronic and thermal Free Energies -2024.080870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6862 -5.0768 -1.3154 5.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2746 -126.9062 -133.8630 5.4524 -6.4720 -3.0799

Report data Creative Commons License
This HTML file Creative Commons License