GENERAL INFO

Title: 000215070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127611
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: -1580.98801846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2363 -0.3440 2.2471 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3966 -110.6777 -107.9899 -0.9516 4.8988 -4.8998

JOB |

Energies

Energy Value Units
SCF Done: -1580.98802943 Eh
Zero-point correction 0.153831 Eh
Thermal correction to Energy 0.168429 Eh
Thermal correction to Enthalpy 0.169373 Eh
Thermal correction to Gibbs Free Energy 0.110960 Eh
Sum of electronic and zero-point Energies -1580.834198 Eh
Sum of electronic and thermal Energies -1580.819600 Eh
Sum of electronic and thermal Enthalpies -1580.818656 Eh
Sum of electronic and thermal Free Energies -1580.877070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 0.0335 2.1787 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1366 -113.3022 -105.9234 -0.4946 -3.7094 3.7542

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