GENERAL INFO

Title: 000269707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2OS
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: -1738.80837815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1646 5.5397 0.5556 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1382 -155.6193 -145.4280 20.6610 -12.4093 -1.6611

JOB |

Energies

Energy Value Units
SCF Done: -1738.80842834 Eh
Zero-point correction 0.332061 Eh
Thermal correction to Energy 0.353421 Eh
Thermal correction to Enthalpy 0.354365 Eh
Thermal correction to Gibbs Free Energy 0.279432 Eh
Sum of electronic and zero-point Energies -1738.476368 Eh
Sum of electronic and thermal Energies -1738.455008 Eh
Sum of electronic and thermal Enthalpies -1738.454063 Eh
Sum of electronic and thermal Free Energies -1738.528997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2908 -5.4902 -0.5347 5.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6800 -154.3629 -143.5759 20.3657 14.4769 0.1986

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