GENERAL INFO

Title: 000065522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 N 3
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: -1238.02944099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.3314 -0.0002 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6010 -50.4345 -66.7160 -0.0018 0.0000 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1238.02944099 Eh
Zero-point correction 0.072505 Eh
Thermal correction to Energy 0.080491 Eh
Thermal correction to Enthalpy 0.081435 Eh
Thermal correction to Gibbs Free Energy 0.038843 Eh
Sum of electronic and zero-point Energies -1237.956936 Eh
Sum of electronic and thermal Energies -1237.948950 Eh
Sum of electronic and thermal Enthalpies -1237.948006 Eh
Sum of electronic and thermal Free Energies -1237.990598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3314 0.0002 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6010 -49.0468 -66.7160 -0.0001 0.0000 0.0008

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