GENERAL INFO

Title: 000248727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClN3OS
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: -1947.50187056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 7.0922 -2.8558 7.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0177 -163.7590 -183.8989 -18.2346 12.6927 6.0660

JOB |

Energies

Energy Value Units
SCF Done: -1947.50169977 Eh
Zero-point correction 0.392620 Eh
Thermal correction to Energy 0.418003 Eh
Thermal correction to Enthalpy 0.418947 Eh
Thermal correction to Gibbs Free Energy 0.331785 Eh
Sum of electronic and zero-point Energies -1947.109080 Eh
Sum of electronic and thermal Energies -1947.083697 Eh
Sum of electronic and thermal Enthalpies -1947.082753 Eh
Sum of electronic and thermal Free Energies -1947.169915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1057 -4.4042 1.4457 7.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5544 -152.1418 -178.7813 -8.8374 -10.4259 -2.8346

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