GENERAL INFO

Title: 000127379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.58644661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -1.4207 -0.3509 1.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7283 -103.2736 -99.3329 -7.7542 13.3678 -7.7512

JOB |

Energies

Energy Value Units
SCF Done: -1595.58641538 Eh
Zero-point correction 0.181036 Eh
Thermal correction to Energy 0.197646 Eh
Thermal correction to Enthalpy 0.198590 Eh
Thermal correction to Gibbs Free Energy 0.134686 Eh
Sum of electronic and zero-point Energies -1595.405380 Eh
Sum of electronic and thermal Energies -1595.388769 Eh
Sum of electronic and thermal Enthalpies -1595.387825 Eh
Sum of electronic and thermal Free Energies -1595.451729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2049 -1.4589 -0.5537 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4268 -92.5294 -107.3302 -18.0061 9.3659 -5.8913

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