GENERAL INFO

Title: 000029502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -645.665393237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 3.8982 0.8016 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2715 -95.7718 -88.3795 5.8965 6.1333 -3.5315

JOB |

Energies

Energy Value Units
SCF Done: -645.665356798 Eh
Zero-point correction 0.238107 Eh
Thermal correction to Energy 0.249957 Eh
Thermal correction to Enthalpy 0.250901 Eh
Thermal correction to Gibbs Free Energy 0.198413 Eh
Sum of electronic and zero-point Energies -645.427250 Eh
Sum of electronic and thermal Energies -645.415400 Eh
Sum of electronic and thermal Enthalpies -645.414456 Eh
Sum of electronic and thermal Free Energies -645.466944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3035 3.5615 -1.1371 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2066 -95.3692 -87.4286 9.7766 1.6769 1.4150

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