GENERAL INFO

Title: 000008360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 N 2 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: -1373.42477857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5293 1.2944 -0.0008 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4434 -91.4742 -74.2847 0.2241 -0.0036 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1373.42477928 Eh
Zero-point correction 0.111468 Eh
Thermal correction to Energy 0.122537 Eh
Thermal correction to Enthalpy 0.123481 Eh
Thermal correction to Gibbs Free Energy 0.074091 Eh
Sum of electronic and zero-point Energies -1373.313311 Eh
Sum of electronic and thermal Energies -1373.302242 Eh
Sum of electronic and thermal Enthalpies -1373.301298 Eh
Sum of electronic and thermal Free Energies -1373.350688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9778 2.2942 -0.0014 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0853 -89.0645 -74.2851 -6.0409 -0.0042 -0.0066

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