GENERAL INFO

Title: 000099391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 N 3 O 2
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: -1348.94256959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3005 4.7596 0.0001 7.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1727 -71.3422 -68.5533 -3.1783 -0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1348.94259443 Eh
Zero-point correction 0.051725 Eh
Thermal correction to Energy 0.060521 Eh
Thermal correction to Enthalpy 0.061465 Eh
Thermal correction to Gibbs Free Energy 0.015948 Eh
Sum of electronic and zero-point Energies -1348.890869 Eh
Sum of electronic and thermal Energies -1348.882074 Eh
Sum of electronic and thermal Enthalpies -1348.881129 Eh
Sum of electronic and thermal Free Energies -1348.926647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7956 6.0290 -0.0001 7.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2159 -72.8806 -68.5536 0.0540 -0.0002 -0.0006

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