GENERAL INFO

Title: 000020939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 2 N 5
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: -1346.11865263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0350 -1.9831 -0.0001 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3166 -78.1148 -74.4512 -5.6845 0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1346.11865715 Eh
Zero-point correction 0.056790 Eh
Thermal correction to Energy 0.066331 Eh
Thermal correction to Enthalpy 0.067275 Eh
Thermal correction to Gibbs Free Energy 0.020278 Eh
Sum of electronic and zero-point Energies -1346.061867 Eh
Sum of electronic and thermal Energies -1346.052326 Eh
Sum of electronic and thermal Enthalpies -1346.051382 Eh
Sum of electronic and thermal Free Energies -1346.098379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6246 -2.5007 0.0006 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1817 -75.0839 -74.4515 -6.6529 0.0020 -0.0030

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