GENERAL INFO

Title: 000252976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N4O
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: -1559.81141864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2345 3.0906 0.0001 7.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9672 -107.4884 -108.0914 -13.4666 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1559.81142740 Eh
Zero-point correction 0.140834 Eh
Thermal correction to Energy 0.154933 Eh
Thermal correction to Enthalpy 0.155877 Eh
Thermal correction to Gibbs Free Energy 0.097443 Eh
Sum of electronic and zero-point Energies -1559.670594 Eh
Sum of electronic and thermal Energies -1559.656495 Eh
Sum of electronic and thermal Enthalpies -1559.655551 Eh
Sum of electronic and thermal Free Energies -1559.713984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0399 -3.5116 -0.0001 7.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0907 -110.6478 -108.0912 13.0210 -0.0007 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License