GENERAL INFO

Title: 000289792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3S
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: -1771.19785491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2219 1.9339 3.4426 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0514 -125.5452 -143.2831 -15.0595 1.2331 -3.1387

JOB |

Energies

Energy Value Units
SCF Done: -1771.19780565 Eh
Zero-point correction 0.250596 Eh
Thermal correction to Energy 0.271237 Eh
Thermal correction to Enthalpy 0.272181 Eh
Thermal correction to Gibbs Free Energy 0.196748 Eh
Sum of electronic and zero-point Energies -1770.947209 Eh
Sum of electronic and thermal Energies -1770.926569 Eh
Sum of electronic and thermal Enthalpies -1770.925625 Eh
Sum of electronic and thermal Free Energies -1771.001058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 -5.8912 -4.3794 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7688 -152.3732 -141.3705 -2.4958 -6.5913 -0.5706

Report data Creative Commons License
This HTML file Creative Commons License