GENERAL INFO

Title: 000260621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24Cl2N4O2S
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: -2271.91165371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4897 -3.2629 2.5616 10.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9611 -157.2840 -182.9435 -27.7468 11.6034 -3.8735

JOB |

Energies

Energy Value Units
SCF Done: -2271.91173618 Eh
Zero-point correction 0.378976 Eh
Thermal correction to Energy 0.407141 Eh
Thermal correction to Enthalpy 0.408085 Eh
Thermal correction to Gibbs Free Energy 0.314934 Eh
Sum of electronic and zero-point Energies -2271.532760 Eh
Sum of electronic and thermal Energies -2271.504595 Eh
Sum of electronic and thermal Enthalpies -2271.503651 Eh
Sum of electronic and thermal Free Energies -2271.596802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4141 1.6342 3.9943 10.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8903 -183.3292 -158.1459 1.7423 27.5906 -6.8862

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