GENERAL INFO

Title: 000185828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4
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: -569.552746189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3647 1.0692 -2.9517 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8587 -72.8322 -76.9113 -2.5296 2.1288 -1.4054

JOB |

Energies

Energy Value Units
SCF Done: -569.552738819 Eh
Zero-point correction 0.224065 Eh
Thermal correction to Energy 0.237554 Eh
Thermal correction to Enthalpy 0.238498 Eh
Thermal correction to Gibbs Free Energy 0.183266 Eh
Sum of electronic and zero-point Energies -569.328674 Eh
Sum of electronic and thermal Energies -569.315185 Eh
Sum of electronic and thermal Enthalpies -569.314241 Eh
Sum of electronic and thermal Free Energies -569.369473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2626 1.8359 -2.6762 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7577 -72.0390 -77.4953 -2.9067 1.2035 -0.5788

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