GENERAL INFO

Title: 000246379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25ClN2OS
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: -1894.61243787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9648 1.7722 -0.0149 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9985 -169.5990 -169.5578 -13.8417 9.7242 -2.5067

JOB |

Energies

Energy Value Units
SCF Done: -1894.61238983 Eh
Zero-point correction 0.423786 Eh
Thermal correction to Energy 0.446852 Eh
Thermal correction to Enthalpy 0.447796 Eh
Thermal correction to Gibbs Free Energy 0.371002 Eh
Sum of electronic and zero-point Energies -1894.188604 Eh
Sum of electronic and thermal Energies -1894.165538 Eh
Sum of electronic and thermal Enthalpies -1894.164594 Eh
Sum of electronic and thermal Free Energies -1894.241388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0304 -1.6210 0.3504 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9435 -170.0151 -170.5334 -15.8647 -6.3538 2.3353

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