GENERAL INFO

Title: 000224619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26ClN3S
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: -1684.48179300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0862 3.7804 0.4772 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6150 -152.3620 -143.6605 10.2078 -3.6966 -0.8336

JOB |

Energies

Energy Value Units
SCF Done: -1684.48176072 Eh
Zero-point correction 0.400416 Eh
Thermal correction to Energy 0.425449 Eh
Thermal correction to Enthalpy 0.426393 Eh
Thermal correction to Gibbs Free Energy 0.341784 Eh
Sum of electronic and zero-point Energies -1684.081345 Eh
Sum of electronic and thermal Energies -1684.056312 Eh
Sum of electronic and thermal Enthalpies -1684.055368 Eh
Sum of electronic and thermal Free Energies -1684.139976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 -3.5524 0.6433 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4199 -150.6873 -143.6954 10.2585 3.2813 1.3823

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