GENERAL INFO

Title: 000295794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N3O2S
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: -2212.10088912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1531 -1.7797 1.5511 2.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8710 -136.5249 -152.7031 12.2687 -6.5561 5.0938

JOB |

Energies

Energy Value Units
SCF Done: -2212.10083573 Eh
Zero-point correction 0.277502 Eh
Thermal correction to Energy 0.300829 Eh
Thermal correction to Enthalpy 0.301773 Eh
Thermal correction to Gibbs Free Energy 0.219502 Eh
Sum of electronic and zero-point Energies -2211.823334 Eh
Sum of electronic and thermal Energies -2211.800007 Eh
Sum of electronic and thermal Enthalpies -2211.799063 Eh
Sum of electronic and thermal Free Energies -2211.881334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4907 -1.7016 -1.3365 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7947 -147.1873 -149.4856 -24.9091 -0.3119 -5.5367

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