GENERAL INFO

Title: 000269239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2N3O2
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: -1581.01693115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8358 0.8632 -0.0002 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1447 -105.5485 -107.3800 0.9805 0.0027 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1581.01693139 Eh
Zero-point correction 0.154960 Eh
Thermal correction to Energy 0.169544 Eh
Thermal correction to Enthalpy 0.170488 Eh
Thermal correction to Gibbs Free Energy 0.111686 Eh
Sum of electronic and zero-point Energies -1580.861972 Eh
Sum of electronic and thermal Energies -1580.847387 Eh
Sum of electronic and thermal Enthalpies -1580.846443 Eh
Sum of electronic and thermal Free Energies -1580.905245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8225 0.9631 -0.0002 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0652 -105.6722 -107.3799 1.0719 0.0026 -0.0008

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