GENERAL INFO

Title: 000059866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1641.65903244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1911 -1.4649 -0.6542 4.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7328 -132.0154 -141.8822 3.7518 -0.0859 2.4024

JOB |

Energies

Energy Value Units
SCF Done: -1641.65904787 Eh
Zero-point correction 0.305868 Eh
Thermal correction to Energy 0.327107 Eh
Thermal correction to Enthalpy 0.328051 Eh
Thermal correction to Gibbs Free Energy 0.253951 Eh
Sum of electronic and zero-point Energies -1641.353180 Eh
Sum of electronic and thermal Energies -1641.331941 Eh
Sum of electronic and thermal Enthalpies -1641.330997 Eh
Sum of electronic and thermal Free Energies -1641.405097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -1.4041 -0.5434 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3597 -131.3814 -142.0845 2.8714 -0.7718 1.8825

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