GENERAL INFO

Title: 000246322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2N3O2S
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: -2250.08146757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6589 -3.1545 1.0396 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0025 -162.3781 -153.8252 10.4429 9.2265 -0.4303

JOB |

Energies

Energy Value Units
SCF Done: -2250.08140872 Eh
Zero-point correction 0.281568 Eh
Thermal correction to Energy 0.305589 Eh
Thermal correction to Enthalpy 0.306534 Eh
Thermal correction to Gibbs Free Energy 0.222131 Eh
Sum of electronic and zero-point Energies -2249.799841 Eh
Sum of electronic and thermal Energies -2249.775819 Eh
Sum of electronic and thermal Enthalpies -2249.774875 Eh
Sum of electronic and thermal Free Energies -2249.859278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6962 3.2376 -0.4426 5.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5176 -159.3280 -155.4568 2.3031 -12.7622 3.6202

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