GENERAL INFO

Title: 000268804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl2NS2
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: -2581.09189576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1251 0.8599 2.2881 4.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1543 -185.6008 -178.0628 4.0158 1.9869 1.0449

JOB |

Energies

Energy Value Units
SCF Done: -2581.09191269 Eh
Zero-point correction 0.339665 Eh
Thermal correction to Energy 0.363902 Eh
Thermal correction to Enthalpy 0.364846 Eh
Thermal correction to Gibbs Free Energy 0.281359 Eh
Sum of electronic and zero-point Energies -2580.752248 Eh
Sum of electronic and thermal Energies -2580.728011 Eh
Sum of electronic and thermal Enthalpies -2580.727066 Eh
Sum of electronic and thermal Free Energies -2580.810554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0435 -2.2480 1.2608 4.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2663 -185.6115 -178.6417 1.3650 -1.5496 -3.1235

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