GENERAL INFO

Title: 000147629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 2 N 4 O 2 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: -2271.94871647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1072 -5.7234 4.7407 8.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0480 -201.6284 -155.3395 -20.0201 -12.1048 3.4911

JOB |

Energies

Energy Value Units
SCF Done: -2271.94867568 Eh
Zero-point correction 0.382898 Eh
Thermal correction to Energy 0.408622 Eh
Thermal correction to Enthalpy 0.409566 Eh
Thermal correction to Gibbs Free Energy 0.324277 Eh
Sum of electronic and zero-point Energies -2271.565778 Eh
Sum of electronic and thermal Energies -2271.540054 Eh
Sum of electronic and thermal Enthalpies -2271.539110 Eh
Sum of electronic and thermal Free Energies -2271.624399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1751 5.4027 5.0485 8.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6143 -201.0887 -154.5093 -23.7695 10.2611 -6.0099

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