GENERAL INFO

Title: 000085492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 4 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: -2574.41732191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0715 0.3460 -4.0178 12.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0033 -196.3193 -196.6478 2.2450 21.1545 -6.8783

JOB |

Energies

Energy Value Units
SCF Done: -2574.41739855 Eh
Zero-point correction 0.409575 Eh
Thermal correction to Energy 0.442578 Eh
Thermal correction to Enthalpy 0.443522 Eh
Thermal correction to Gibbs Free Energy 0.338278 Eh
Sum of electronic and zero-point Energies -2574.007824 Eh
Sum of electronic and thermal Energies -2573.974821 Eh
Sum of electronic and thermal Enthalpies -2573.973877 Eh
Sum of electronic and thermal Free Energies -2574.079120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1027 -0.2378 -3.9281 12.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5636 -194.3072 -198.2362 1.8310 -18.3319 8.5227

Report data Creative Commons License
This HTML file Creative Commons License