GENERAL INFO

Title: 000206685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4
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: -645.681388639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9320 2.0353 -0.3943 6.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9155 -80.2689 -94.0512 2.2156 -0.8709 -2.1952

JOB |

Energies

Energy Value Units
SCF Done: -645.681387355 Eh
Zero-point correction 0.235877 Eh
Thermal correction to Energy 0.249951 Eh
Thermal correction to Enthalpy 0.250895 Eh
Thermal correction to Gibbs Free Energy 0.194219 Eh
Sum of electronic and zero-point Energies -645.445510 Eh
Sum of electronic and thermal Energies -645.431436 Eh
Sum of electronic and thermal Enthalpies -645.430492 Eh
Sum of electronic and thermal Free Energies -645.487169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 1.9987 0.4031 6.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3275 -80.3918 -94.0626 -1.7319 -0.7674 2.1377

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