GENERAL INFO

Title: 000129613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 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: -1559.59892197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7163 -1.8919 -0.4129 5.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0943 -126.8517 -111.9961 2.2435 1.0436 -4.9976

JOB |

Energies

Energy Value Units
SCF Done: -1559.59892200 Eh
Zero-point correction 0.123583 Eh
Thermal correction to Energy 0.139537 Eh
Thermal correction to Enthalpy 0.140481 Eh
Thermal correction to Gibbs Free Energy 0.077130 Eh
Sum of electronic and zero-point Energies -1559.475339 Eh
Sum of electronic and thermal Energies -1559.459385 Eh
Sum of electronic and thermal Enthalpies -1559.458441 Eh
Sum of electronic and thermal Free Energies -1559.521792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 -1.7857 -0.5540 5.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1035 -124.8372 -113.8855 3.3093 1.0996 -7.0100

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