GENERAL INFO

Title: 000109533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 2 N 6 O 6 S 2
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: -3192.59465014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7713 1.7711 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5393 -216.7178 -231.3822 -21.1066 23.0449 -2.0314

JOB |

Energies

Energy Value Units
SCF Done: -3192.59469139 Eh
Zero-point correction 0.394848 Eh
Thermal correction to Energy 0.432629 Eh
Thermal correction to Enthalpy 0.433573 Eh
Thermal correction to Gibbs Free Energy 0.317818 Eh
Sum of electronic and zero-point Energies -3192.199844 Eh
Sum of electronic and thermal Energies -3192.162063 Eh
Sum of electronic and thermal Enthalpies -3192.161119 Eh
Sum of electronic and thermal Free Energies -3192.276874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.9311 1.6919 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3023 -216.9193 -231.4547 -18.0403 -25.6156 3.5336

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