GENERAL INFO

Title: 000224971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClN5
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: -928.477341033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4763 -3.9193 -0.0049 5.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7399 -66.1723 -72.6631 -9.9547 -0.0195 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -928.477338860 Eh
Zero-point correction 0.141620 Eh
Thermal correction to Energy 0.151387 Eh
Thermal correction to Enthalpy 0.152331 Eh
Thermal correction to Gibbs Free Energy 0.105950 Eh
Sum of electronic and zero-point Energies -928.335719 Eh
Sum of electronic and thermal Energies -928.325952 Eh
Sum of electronic and thermal Enthalpies -928.325008 Eh
Sum of electronic and thermal Free Energies -928.371389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5588 2.5813 0.0014 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3851 -58.8290 -72.6634 -7.6238 0.0010 -0.0020

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