GENERAL INFO

Title: 000266016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N3O2S
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: -2329.65282731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0253 1.5083 -1.4177 7.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9475 -175.6988 -171.9663 -3.1218 27.4906 15.2791

JOB |

Energies

Energy Value Units
SCF Done: -2329.65282187 Eh
Zero-point correction 0.359293 Eh
Thermal correction to Energy 0.386944 Eh
Thermal correction to Enthalpy 0.387888 Eh
Thermal correction to Gibbs Free Energy 0.294726 Eh
Sum of electronic and zero-point Energies -2329.293529 Eh
Sum of electronic and thermal Energies -2329.265878 Eh
Sum of electronic and thermal Enthalpies -2329.264934 Eh
Sum of electronic and thermal Free Energies -2329.358095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0502 -1.1847 -1.5883 7.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8086 -170.8865 -176.3114 1.7419 -28.2103 -14.6534

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