GENERAL INFO

Title: 000247612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N3O2
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: -1619.08541574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0417 4.3562 0.9014 6.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5002 -111.5023 -114.2099 10.0829 0.5523 6.7159

JOB |

Energies

Energy Value Units
SCF Done: -1619.08543400 Eh
Zero-point correction 0.161359 Eh
Thermal correction to Energy 0.176201 Eh
Thermal correction to Enthalpy 0.177145 Eh
Thermal correction to Gibbs Free Energy 0.117479 Eh
Sum of electronic and zero-point Energies -1618.924075 Eh
Sum of electronic and thermal Energies -1618.909233 Eh
Sum of electronic and thermal Enthalpies -1618.908289 Eh
Sum of electronic and thermal Free Energies -1618.967955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 -4.7246 0.3620 6.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9239 -106.9592 -115.8192 5.5863 1.3525 -6.3062

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