GENERAL INFO

Title: 000295787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClN3O2S
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: -1944.19906996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -1.1626 0.0225 1.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0735 -173.2984 -168.1765 18.7901 -2.1627 -0.7324

JOB |

Energies

Energy Value Units
SCF Done: -1944.19904291 Eh
Zero-point correction 0.338497 Eh
Thermal correction to Energy 0.363772 Eh
Thermal correction to Enthalpy 0.364716 Eh
Thermal correction to Gibbs Free Energy 0.277556 Eh
Sum of electronic and zero-point Energies -1943.860546 Eh
Sum of electronic and thermal Energies -1943.835271 Eh
Sum of electronic and thermal Enthalpies -1943.834327 Eh
Sum of electronic and thermal Free Energies -1943.921487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 1.1594 0.0632 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4406 -170.8738 -168.3169 -21.2202 0.2444 -0.7465

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