GENERAL INFO

Title: 000091050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 3 S 2
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: -2271.51764748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 1.7282 -0.3881 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9799 -189.2469 -174.4956 -9.4954 -6.2039 1.1570

JOB |

Energies

Energy Value Units
SCF Done: -2271.51764096 Eh
Zero-point correction 0.411885 Eh
Thermal correction to Energy 0.438770 Eh
Thermal correction to Enthalpy 0.439714 Eh
Thermal correction to Gibbs Free Energy 0.348075 Eh
Sum of electronic and zero-point Energies -2271.105756 Eh
Sum of electronic and thermal Energies -2271.078871 Eh
Sum of electronic and thermal Enthalpies -2271.077927 Eh
Sum of electronic and thermal Free Energies -2271.169566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6260 1.6903 -0.4524 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3947 -187.9404 -174.8824 -8.4627 -6.3173 1.9736

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