GENERAL INFO

Title: 000016760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12198
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: -1524.03070592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9573 -1.7942 0.3699 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5615 -102.7458 -108.3982 2.0975 -0.1856 -0.9852

JOB |

Energies

Energy Value Units
SCF Done: -1524.03069798 Eh
Zero-point correction 0.167417 Eh
Thermal correction to Energy 0.181409 Eh
Thermal correction to Enthalpy 0.182354 Eh
Thermal correction to Gibbs Free Energy 0.124777 Eh
Sum of electronic and zero-point Energies -1523.863281 Eh
Sum of electronic and thermal Energies -1523.849289 Eh
Sum of electronic and thermal Enthalpies -1523.848344 Eh
Sum of electronic and thermal Free Energies -1523.905921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9742 -1.7859 -0.0030 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4261 -102.4721 -108.5579 3.3061 -0.0412 -0.1258

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