GENERAL INFO

Title: 000259226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N5O
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: -1849.52137672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3829 -8.1377 -1.2710 8.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6262 -161.9341 -152.7777 -45.8868 -6.8630 -0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1849.52139621 Eh
Zero-point correction 0.306955 Eh
Thermal correction to Energy 0.329627 Eh
Thermal correction to Enthalpy 0.330571 Eh
Thermal correction to Gibbs Free Energy 0.250819 Eh
Sum of electronic and zero-point Energies -1849.214441 Eh
Sum of electronic and thermal Energies -1849.191769 Eh
Sum of electronic and thermal Enthalpies -1849.190825 Eh
Sum of electronic and thermal Free Energies -1849.270577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2220 7.9319 2.3124 8.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7991 -161.2762 -150.4518 50.2428 15.3954 3.0380

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