GENERAL INFO

Title: 000193000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -646.911410115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4276 -1.7248 2.1283 2.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3149 -85.3065 -85.3182 4.1085 -7.3910 -3.9267

JOB |

Energies

Energy Value Units
SCF Done: -646.911402697 Eh
Zero-point correction 0.261126 Eh
Thermal correction to Energy 0.275151 Eh
Thermal correction to Enthalpy 0.276095 Eh
Thermal correction to Gibbs Free Energy 0.219803 Eh
Sum of electronic and zero-point Energies -646.650277 Eh
Sum of electronic and thermal Energies -646.636252 Eh
Sum of electronic and thermal Enthalpies -646.635307 Eh
Sum of electronic and thermal Free Energies -646.691600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 2.6863 -0.5670 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2023 -81.7532 -88.4842 -7.3918 3.0511 -1.6064

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