GENERAL INFO

Title: 000017987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -928.479497872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6397 0.0017 0.0005 5.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8202 -54.1535 -72.6433 0.0067 0.0012 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -928.479497875 Eh
Zero-point correction 0.141923 Eh
Thermal correction to Energy 0.151779 Eh
Thermal correction to Enthalpy 0.152723 Eh
Thermal correction to Gibbs Free Energy 0.105905 Eh
Sum of electronic and zero-point Energies -928.337575 Eh
Sum of electronic and thermal Energies -928.327719 Eh
Sum of electronic and thermal Enthalpies -928.326774 Eh
Sum of electronic and thermal Free Energies -928.373593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6397 0.0000 0.0025 5.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0583 -54.1535 -72.6433 -0.0001 -0.0006 0.0002

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