GENERAL INFO

Title: 000006098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 5 S 1
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: -2131.52910432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2881 -1.9069 -4.6562 7.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7322 -176.6602 -187.0276 17.0175 8.6777 -1.5434

JOB |

Energies

Energy Value Units
SCF Done: -2131.52905289 Eh
Zero-point correction 0.342699 Eh
Thermal correction to Energy 0.370932 Eh
Thermal correction to Enthalpy 0.371876 Eh
Thermal correction to Gibbs Free Energy 0.278815 Eh
Sum of electronic and zero-point Energies -2131.186354 Eh
Sum of electronic and thermal Energies -2131.158121 Eh
Sum of electronic and thermal Enthalpies -2131.157177 Eh
Sum of electronic and thermal Free Energies -2131.250238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5854 2.1338 -4.1869 7.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3760 -174.4965 -188.4646 16.7300 -8.0851 2.2194

Report data Creative Commons License
This HTML file Creative Commons License