GENERAL INFO

Title: 000218583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN4
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: -1066.99504816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9793 3.0025 0.2238 5.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8739 -90.6789 -98.7495 4.0978 -6.4354 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1066.99506143 Eh
Zero-point correction 0.219538 Eh
Thermal correction to Energy 0.235110 Eh
Thermal correction to Enthalpy 0.236054 Eh
Thermal correction to Gibbs Free Energy 0.175105 Eh
Sum of electronic and zero-point Energies -1066.775524 Eh
Sum of electronic and thermal Energies -1066.759951 Eh
Sum of electronic and thermal Enthalpies -1066.759007 Eh
Sum of electronic and thermal Free Energies -1066.819956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2789 2.4216 0.3656 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2373 -88.5823 -99.7198 6.6294 -1.5530 0.8903

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