GENERAL INFO

Title: 000082978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 4 O 2 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: -1962.35680396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5904 -7.3948 1.5246 12.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9837 -196.9444 -169.2233 -31.7767 -2.0507 -3.4015

JOB |

Energies

Energy Value Units
SCF Done: -1962.35685860 Eh
Zero-point correction 0.364164 Eh
Thermal correction to Energy 0.392817 Eh
Thermal correction to Enthalpy 0.393761 Eh
Thermal correction to Gibbs Free Energy 0.300010 Eh
Sum of electronic and zero-point Energies -1961.992695 Eh
Sum of electronic and thermal Energies -1961.964042 Eh
Sum of electronic and thermal Enthalpies -1961.963097 Eh
Sum of electronic and thermal Free Energies -1962.056848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2371 1.3346 -6.5134 12.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4358 -175.7655 -182.7199 16.1090 -28.2083 11.2740

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