GENERAL INFO

Title: 000035295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24536
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: -1524.02401429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3314 -0.4621 -2.0593 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1933 -113.9734 -99.8597 1.6812 -3.7880 -2.2759

JOB |

Energies

Energy Value Units
SCF Done: -1524.02405284 Eh
Zero-point correction 0.168154 Eh
Thermal correction to Energy 0.181997 Eh
Thermal correction to Enthalpy 0.182941 Eh
Thermal correction to Gibbs Free Energy 0.123836 Eh
Sum of electronic and zero-point Energies -1523.855899 Eh
Sum of electronic and thermal Energies -1523.842056 Eh
Sum of electronic and thermal Enthalpies -1523.841112 Eh
Sum of electronic and thermal Free Energies -1523.900216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5441 -0.7616 -1.2490 5.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3718 -114.1187 -98.1811 1.9974 -0.1858 -0.8603

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