GENERAL INFO

Title: 000035645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 4 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: -2195.99760564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 1.9938 0.0007 2.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1504 -98.4592 -95.3774 5.5039 0.0013 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2195.99759997 Eh
Zero-point correction 0.078998 Eh
Thermal correction to Energy 0.090933 Eh
Thermal correction to Enthalpy 0.091877 Eh
Thermal correction to Gibbs Free Energy 0.038262 Eh
Sum of electronic and zero-point Energies -2195.918602 Eh
Sum of electronic and thermal Energies -2195.906667 Eh
Sum of electronic and thermal Enthalpies -2195.905723 Eh
Sum of electronic and thermal Free Energies -2195.959338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 -2.0620 -0.0012 2.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6075 -96.6919 -95.3774 -4.9357 -0.0027 -0.0007

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