GENERAL INFO

Title: 000227494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N4
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: -1560.87567909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4000 1.1401 -0.1636 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2938 -114.0112 -111.4076 -1.2956 -1.2019 4.1793

JOB |

Energies

Energy Value Units
SCF Done: -1560.87568907 Eh
Zero-point correction 0.151654 Eh
Thermal correction to Energy 0.164875 Eh
Thermal correction to Enthalpy 0.165819 Eh
Thermal correction to Gibbs Free Energy 0.109814 Eh
Sum of electronic and zero-point Energies -1560.724035 Eh
Sum of electronic and thermal Energies -1560.710814 Eh
Sum of electronic and thermal Enthalpies -1560.709870 Eh
Sum of electronic and thermal Free Energies -1560.765875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4132 -1.0647 0.1550 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0030 -113.7454 -111.4172 2.6107 1.1329 4.1446

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