GENERAL INFO

Title: 000265461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2N4O
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: -1563.50740626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7884 3.4007 -1.0071 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6548 -101.8143 -105.2562 0.6404 4.4449 3.1202

JOB |

Energies

Energy Value Units
SCF Done: -1563.50745542 Eh
Zero-point correction 0.208401 Eh
Thermal correction to Energy 0.225626 Eh
Thermal correction to Enthalpy 0.226570 Eh
Thermal correction to Gibbs Free Energy 0.161963 Eh
Sum of electronic and zero-point Energies -1563.299055 Eh
Sum of electronic and thermal Energies -1563.281829 Eh
Sum of electronic and thermal Enthalpies -1563.280885 Eh
Sum of electronic and thermal Free Energies -1563.345493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6209 -3.5960 1.3751 7.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7964 -99.7709 -105.9372 -1.8187 -3.0883 2.3044

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