GENERAL INFO

Title: 000070105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 N 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: -724.528790841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3469 3.0667 -0.0008 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1200 -40.0079 -49.6395 0.5188 0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -724.528804314 Eh
Zero-point correction 0.087396 Eh
Thermal correction to Energy 0.094044 Eh
Thermal correction to Enthalpy 0.094988 Eh
Thermal correction to Gibbs Free Energy 0.056019 Eh
Sum of electronic and zero-point Energies -724.441408 Eh
Sum of electronic and thermal Energies -724.434760 Eh
Sum of electronic and thermal Enthalpies -724.433816 Eh
Sum of electronic and thermal Free Energies -724.472785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 3.7303 0.0008 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2179 -41.9383 -49.6397 6.1124 0.0015 -0.0007

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