GENERAL INFO

Title: 000012579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 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: -1119.97553957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6886 -2.3044 0.1842 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5899 -85.1843 -104.3105 -2.0509 0.4790 -0.5604

JOB |

Energies

Energy Value Units
SCF Done: -1119.97554701 Eh
Zero-point correction 0.194043 Eh
Thermal correction to Energy 0.207554 Eh
Thermal correction to Enthalpy 0.208499 Eh
Thermal correction to Gibbs Free Energy 0.152742 Eh
Sum of electronic and zero-point Energies -1119.781504 Eh
Sum of electronic and thermal Energies -1119.767993 Eh
Sum of electronic and thermal Enthalpies -1119.767048 Eh
Sum of electronic and thermal Free Energies -1119.822805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7206 -2.2581 0.0935 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7123 -84.9650 -104.3302 -3.3409 0.3511 0.2167

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