GENERAL INFO

Title: 000058273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 S 1
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: -1718.93861616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3697 -1.6893 0.3115 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4087 -153.2729 -144.5664 4.5384 -6.0513 4.9588

JOB |

Energies

Energy Value Units
SCF Done: -1718.93871250 Eh
Zero-point correction 0.341355 Eh
Thermal correction to Energy 0.363892 Eh
Thermal correction to Enthalpy 0.364836 Eh
Thermal correction to Gibbs Free Energy 0.287000 Eh
Sum of electronic and zero-point Energies -1718.597357 Eh
Sum of electronic and thermal Energies -1718.574821 Eh
Sum of electronic and thermal Enthalpies -1718.573877 Eh
Sum of electronic and thermal Free Energies -1718.651713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4335 1.4754 0.5841 3.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4054 -152.4973 -145.0627 4.1635 6.5494 -5.7315

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