GENERAL INFO

Title: 000218921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClN2OS
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: -1741.21767685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3911 1.0928 -2.3414 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7160 -142.0619 -159.1165 15.1812 16.3776 3.6294

JOB |

Energies

Energy Value Units
SCF Done: -1741.21765481 Eh
Zero-point correction 0.375291 Eh
Thermal correction to Energy 0.397611 Eh
Thermal correction to Enthalpy 0.398555 Eh
Thermal correction to Gibbs Free Energy 0.320461 Eh
Sum of electronic and zero-point Energies -1740.842364 Eh
Sum of electronic and thermal Energies -1740.820044 Eh
Sum of electronic and thermal Enthalpies -1740.819100 Eh
Sum of electronic and thermal Free Energies -1740.897194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 1.5860 -2.0439 2.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5596 -143.7133 -155.6060 11.0965 18.7477 6.6366

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