GENERAL INFO

Title: 000034948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 2 N 5
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: -1505.61726297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 4.6885 -0.0023 5.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7708 -104.0779 -105.8580 7.1949 0.0380 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1505.61728834 Eh
Zero-point correction 0.216844 Eh
Thermal correction to Energy 0.233493 Eh
Thermal correction to Enthalpy 0.234437 Eh
Thermal correction to Gibbs Free Energy 0.169064 Eh
Sum of electronic and zero-point Energies -1505.400445 Eh
Sum of electronic and thermal Energies -1505.383796 Eh
Sum of electronic and thermal Enthalpies -1505.382851 Eh
Sum of electronic and thermal Free Energies -1505.448224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7868 4.2585 0.0043 5.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8292 -97.5264 -105.8589 -8.6750 0.0492 -0.0234

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