GENERAL INFO

Title: 000034915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26826
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: -967.760782235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1936 -0.3774 2.0591 3.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9958 -62.9888 -81.7836 -0.9927 6.4221 3.6941

JOB |

Energies

Energy Value Units
SCF Done: -967.760780462 Eh
Zero-point correction 0.170310 Eh
Thermal correction to Energy 0.182656 Eh
Thermal correction to Enthalpy 0.183600 Eh
Thermal correction to Gibbs Free Energy 0.131708 Eh
Sum of electronic and zero-point Energies -967.590471 Eh
Sum of electronic and thermal Energies -967.578124 Eh
Sum of electronic and thermal Enthalpies -967.577180 Eh
Sum of electronic and thermal Free Energies -967.629072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3431 0.0409 -1.8459 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2288 -62.2867 -81.0129 0.0911 -6.4791 0.1016

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