GENERAL INFO

Title: 000276209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClFN3O6S
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: -2190.27454502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -16.7072 1.6730 16.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0133 -169.6716 -185.2267 -2.6024 -17.0847 3.1592

JOB |

Energies

Energy Value Units
SCF Done: -2190.27445859 Eh
Zero-point correction 0.299576 Eh
Thermal correction to Energy 0.326374 Eh
Thermal correction to Enthalpy 0.327318 Eh
Thermal correction to Gibbs Free Energy 0.237338 Eh
Sum of electronic and zero-point Energies -2189.974883 Eh
Sum of electronic and thermal Energies -2189.948085 Eh
Sum of electronic and thermal Enthalpies -2189.947141 Eh
Sum of electronic and thermal Free Energies -2190.037120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3100 -14.9734 2.0713 16.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6091 -179.0782 -177.8676 -17.9999 -11.8066 1.8929

Report data Creative Commons License
This HTML file Creative Commons License