GENERAL INFO

Title: 000013366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 N 2 O 2 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: -2366.93856181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 -2.6927 0.5265 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6226 -143.0499 -133.3735 0.2487 1.2448 3.0237

JOB |

Energies

Energy Value Units
SCF Done: -2366.93861090 Eh
Zero-point correction 0.280855 Eh
Thermal correction to Energy 0.302950 Eh
Thermal correction to Enthalpy 0.303894 Eh
Thermal correction to Gibbs Free Energy 0.226526 Eh
Sum of electronic and zero-point Energies -2366.657755 Eh
Sum of electronic and thermal Energies -2366.635661 Eh
Sum of electronic and thermal Enthalpies -2366.634717 Eh
Sum of electronic and thermal Free Energies -2366.712085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 -2.6828 0.6446 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1141 -145.4976 -133.3417 -0.0456 3.9010 2.0328

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