GENERAL INFO

Title: 000242392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N5O
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: -1735.32101356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8646 -0.6590 1.5220 12.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2935 -134.0120 -130.4627 -4.7908 -5.7052 -1.7429

JOB |

Energies

Energy Value Units
SCF Done: -1735.32092565 Eh
Zero-point correction 0.289714 Eh
Thermal correction to Energy 0.310091 Eh
Thermal correction to Enthalpy 0.311035 Eh
Thermal correction to Gibbs Free Energy 0.235793 Eh
Sum of electronic and zero-point Energies -1735.031212 Eh
Sum of electronic and thermal Energies -1735.010834 Eh
Sum of electronic and thermal Enthalpies -1735.009890 Eh
Sum of electronic and thermal Free Energies -1735.085133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7996 0.3587 2.0747 12.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9339 -133.7153 -129.9961 5.3836 -2.1640 -1.9634

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