GENERAL INFO

Title: 000245660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2NO3S
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: -2025.43837791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9359 -0.6128 -4.6475 6.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9633 -132.2277 -135.2434 -18.4802 13.4720 -13.1681

JOB |

Energies

Energy Value Units
SCF Done: -2025.43831841 Eh
Zero-point correction 0.246445 Eh
Thermal correction to Energy 0.266782 Eh
Thermal correction to Enthalpy 0.267726 Eh
Thermal correction to Gibbs Free Energy 0.193904 Eh
Sum of electronic and zero-point Energies -2025.191873 Eh
Sum of electronic and thermal Energies -2025.171536 Eh
Sum of electronic and thermal Enthalpies -2025.170592 Eh
Sum of electronic and thermal Free Energies -2025.244414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9392 1.6478 -4.3844 6.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4276 -142.9849 -128.4717 -11.0385 -17.0816 10.3141

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