GENERAL INFO

Title: 000245174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24ClN5
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: -1318.61945569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 6.1422 -1.3596 6.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9591 -150.8547 -133.3982 -0.0187 0.0059 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1318.61953138 Eh
Zero-point correction 0.383846 Eh
Thermal correction to Energy 0.403559 Eh
Thermal correction to Enthalpy 0.404503 Eh
Thermal correction to Gibbs Free Energy 0.334147 Eh
Sum of electronic and zero-point Energies -1318.235686 Eh
Sum of electronic and thermal Energies -1318.215973 Eh
Sum of electronic and thermal Enthalpies -1318.215028 Eh
Sum of electronic and thermal Free Energies -1318.285384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -6.2152 -0.9729 6.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9576 -149.2970 -133.0929 -0.0034 0.0000 -0.4508

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