GENERAL INFO

Title: 000217460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClN2S
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: -1666.09105548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 -3.3074 2.2651 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3931 -144.6164 -146.1096 -0.7809 -0.7710 -3.3628

JOB |

Energies

Energy Value Units
SCF Done: -1666.09104233 Eh
Zero-point correction 0.373145 Eh
Thermal correction to Energy 0.394747 Eh
Thermal correction to Enthalpy 0.395691 Eh
Thermal correction to Gibbs Free Energy 0.320286 Eh
Sum of electronic and zero-point Energies -1665.717897 Eh
Sum of electronic and thermal Energies -1665.696296 Eh
Sum of electronic and thermal Enthalpies -1665.695352 Eh
Sum of electronic and thermal Free Energies -1665.770757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6390 -3.8912 -1.1279 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4923 -145.9773 -148.1831 6.7500 -0.4330 4.1100

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