GENERAL INFO

Title: 000295195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NO2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2024.03337765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 3.8374 -0.3483 3.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7920 -158.9810 -121.2339 -4.8878 7.3719 2.2878

JOB |

Energies

Energy Value Units
SCF Done: -2024.03341472 Eh
Zero-point correction 0.208397 Eh
Thermal correction to Energy 0.227329 Eh
Thermal correction to Enthalpy 0.228274 Eh
Thermal correction to Gibbs Free Energy 0.158562 Eh
Sum of electronic and zero-point Energies -2023.825018 Eh
Sum of electronic and thermal Energies -2023.806085 Eh
Sum of electronic and thermal Enthalpies -2023.805141 Eh
Sum of electronic and thermal Free Energies -2023.874853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 -3.8399 -0.3079 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7322 -160.6270 -120.1054 -4.1872 -6.2895 -1.8715

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