GENERAL INFO

Title: 000029035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 2 N 3 O 1
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: -1352.38875281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9820 1.1945 0.0018 4.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9831 -84.6549 -75.0890 3.3145 -0.0031 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1352.38873672 Eh
Zero-point correction 0.102506 Eh
Thermal correction to Energy 0.113197 Eh
Thermal correction to Enthalpy 0.114141 Eh
Thermal correction to Gibbs Free Energy 0.064472 Eh
Sum of electronic and zero-point Energies -1352.286231 Eh
Sum of electronic and thermal Energies -1352.275540 Eh
Sum of electronic and thermal Enthalpies -1352.274596 Eh
Sum of electronic and thermal Free Energies -1352.324265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0583 0.9022 -0.0005 4.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0926 -85.2577 -75.0889 -2.2073 0.0020 0.0034

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