GENERAL INFO

Title: 000078593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 Cl 2 N 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2574.25062869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0737 0.3876 2.1032 37.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
54.8366 -183.9140 -197.9409 -56.7101 43.7345 -0.2660

JOB |

Energies

Energy Value Units
SCF Done: -2574.25066074 Eh
Zero-point correction 0.473532 Eh
Thermal correction to Energy 0.508561 Eh
Thermal correction to Enthalpy 0.509505 Eh
Thermal correction to Gibbs Free Energy 0.401174 Eh
Sum of electronic and zero-point Energies -2573.777129 Eh
Sum of electronic and thermal Energies -2573.742100 Eh
Sum of electronic and thermal Enthalpies -2573.741156 Eh
Sum of electronic and thermal Free Energies -2573.849487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
38.5198 -0.9379 1.8153 38.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
73.8357 -179.4533 -198.7189 -61.7577 -43.1808 1.4300

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