GENERAL INFO

Title: 000190159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 5 O 10 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: -2580.76606371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1038 -2.4080 -4.5228 7.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5714 -224.2017 -224.7890 9.9628 32.7077 10.9740

JOB |

Energies

Energy Value Units
SCF Done: -2580.76590796 Eh
Zero-point correction 0.410315 Eh
Thermal correction to Energy 0.444879 Eh
Thermal correction to Enthalpy 0.445823 Eh
Thermal correction to Gibbs Free Energy 0.341118 Eh
Sum of electronic and zero-point Energies -2580.355593 Eh
Sum of electronic and thermal Energies -2580.321029 Eh
Sum of electronic and thermal Enthalpies -2580.320085 Eh
Sum of electronic and thermal Free Energies -2580.424790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2876 4.8815 0.3744 7.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5475 -214.7730 -236.0469 -33.2108 -9.7504 -6.7935

Report data Creative Commons License
This HTML file Creative Commons License