GENERAL INFO

Title: 000132548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 4 O 2 S 1
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: -2078.93342173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8324 3.3109 -5.7919 7.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6510 -172.9116 -199.9994 -14.6792 -10.5923 -13.7205

JOB |

Energies

Energy Value Units
SCF Done: -2078.93350340 Eh
Zero-point correction 0.430416 Eh
Thermal correction to Energy 0.460943 Eh
Thermal correction to Enthalpy 0.461887 Eh
Thermal correction to Gibbs Free Energy 0.363907 Eh
Sum of electronic and zero-point Energies -2078.503087 Eh
Sum of electronic and thermal Energies -2078.472560 Eh
Sum of electronic and thermal Enthalpies -2078.471616 Eh
Sum of electronic and thermal Free Energies -2078.569596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3862 -2.9517 -5.5895 7.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0077 -162.7659 -198.7590 -3.2259 16.7874 1.8640

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