GENERAL INFO

Title: 000227571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClN4
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: -990.935086229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6360 2.5748 0.5588 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4949 -79.4712 -86.2748 1.1022 0.9023 2.2982

JOB |

Energies

Energy Value Units
SCF Done: -990.935095817 Eh
Zero-point correction 0.210189 Eh
Thermal correction to Energy 0.224032 Eh
Thermal correction to Enthalpy 0.224976 Eh
Thermal correction to Gibbs Free Energy 0.168292 Eh
Sum of electronic and zero-point Energies -990.724907 Eh
Sum of electronic and thermal Energies -990.711064 Eh
Sum of electronic and thermal Enthalpies -990.710120 Eh
Sum of electronic and thermal Free Energies -990.766804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4507 -2.8527 -0.9252 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9515 -80.9722 -86.1332 -2.4469 -1.5772 2.2848

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