GENERAL INFO

Title: 000022563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -967.744759314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 4.3434 -0.4682 4.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6727 -77.2524 -79.4156 -9.6902 1.5967 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -967.744745854 Eh
Zero-point correction 0.170317 Eh
Thermal correction to Energy 0.182589 Eh
Thermal correction to Enthalpy 0.183533 Eh
Thermal correction to Gibbs Free Energy 0.131160 Eh
Sum of electronic and zero-point Energies -967.574429 Eh
Sum of electronic and thermal Energies -967.562157 Eh
Sum of electronic and thermal Enthalpies -967.561213 Eh
Sum of electronic and thermal Free Energies -967.613586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5717 -4.0397 0.2115 4.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1640 -72.3798 -79.3676 10.0962 -1.2921 -0.5635

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