GENERAL INFO

Title: 000023373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 4 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: -2272.47716430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2979 -1.5761 -4.4222 5.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4835 -170.1362 -166.8229 -3.6343 -9.2165 -3.4142

JOB |

Energies

Energy Value Units
SCF Done: -2272.47716086 Eh
Zero-point correction 0.329350 Eh
Thermal correction to Energy 0.355790 Eh
Thermal correction to Enthalpy 0.356734 Eh
Thermal correction to Gibbs Free Energy 0.266263 Eh
Sum of electronic and zero-point Energies -2272.147811 Eh
Sum of electronic and thermal Energies -2272.121371 Eh
Sum of electronic and thermal Enthalpies -2272.120427 Eh
Sum of electronic and thermal Free Energies -2272.210898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2377 1.3071 4.5401 5.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8718 -169.0912 -166.4735 5.0850 11.8853 -2.7836

Report data Creative Commons License
This HTML file Creative Commons License