GENERAL INFO

Title: 000176878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 4
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: -1487.14385045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8629 -0.0819 -1.5436 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7507 -109.4742 -99.0452 0.6832 -5.1231 1.3767

JOB |

Energies

Energy Value Units
SCF Done: -1487.14383938 Eh
Zero-point correction 0.184335 Eh
Thermal correction to Energy 0.198778 Eh
Thermal correction to Enthalpy 0.199722 Eh
Thermal correction to Gibbs Free Energy 0.141575 Eh
Sum of electronic and zero-point Energies -1486.959504 Eh
Sum of electronic and thermal Energies -1486.945062 Eh
Sum of electronic and thermal Enthalpies -1486.944117 Eh
Sum of electronic and thermal Free Energies -1487.002265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9194 -0.0017 1.4366 3.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3004 -109.5562 -99.4209 -1.1545 4.2067 0.9350

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