GENERAL INFO

Title: 000295747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3O2S
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: -2172.85337671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6169 0.9184 0.0663 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5483 -148.4738 -151.2852 -24.2054 -1.2132 0.2409

JOB |

Energies

Energy Value Units
SCF Done: -2172.85338761 Eh
Zero-point correction 0.249005 Eh
Thermal correction to Energy 0.270949 Eh
Thermal correction to Enthalpy 0.271893 Eh
Thermal correction to Gibbs Free Energy 0.195193 Eh
Sum of electronic and zero-point Energies -2172.604383 Eh
Sum of electronic and thermal Energies -2172.582439 Eh
Sum of electronic and thermal Enthalpies -2172.581495 Eh
Sum of electronic and thermal Free Energies -2172.658195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6055 -0.9402 0.0071 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2301 -147.9347 -151.3007 -24.5194 0.0094 0.0079

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