GENERAL INFO

Title: 000035252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1484.79760547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 4.1296 -0.4490 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9670 -87.4218 -102.5197 -15.3404 1.7460 -1.0292

JOB |

Energies

Energy Value Units
SCF Done: -1484.79759420 Eh
Zero-point correction 0.140154 Eh
Thermal correction to Energy 0.152781 Eh
Thermal correction to Enthalpy 0.153726 Eh
Thermal correction to Gibbs Free Energy 0.099499 Eh
Sum of electronic and zero-point Energies -1484.657441 Eh
Sum of electronic and thermal Energies -1484.644813 Eh
Sum of electronic and thermal Enthalpies -1484.643869 Eh
Sum of electronic and thermal Free Energies -1484.698095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 4.2123 -0.0017 4.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0609 -83.5703 -102.5582 14.5489 -0.0082 -0.0085

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