GENERAL INFO

Title: 000016761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1524.03118520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4004 -1.6330 0.3321 5.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6509 -103.1808 -108.4653 -0.6458 0.6287 -0.8378

JOB |

Energies

Energy Value Units
SCF Done: -1524.03121843 Eh
Zero-point correction 0.166883 Eh
Thermal correction to Energy 0.180329 Eh
Thermal correction to Enthalpy 0.181273 Eh
Thermal correction to Gibbs Free Energy 0.124863 Eh
Sum of electronic and zero-point Energies -1523.864336 Eh
Sum of electronic and thermal Energies -1523.850890 Eh
Sum of electronic and thermal Enthalpies -1523.849946 Eh
Sum of electronic and thermal Free Energies -1523.906355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3743 -1.7483 0.0599 5.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1605 -102.6701 -108.5776 -0.6705 0.3529 -0.0449

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