GENERAL INFO

Title: 000048879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 1
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: -723.183229915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2978 4.7799 0.7970 5.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4460 -91.4603 -101.3585 7.0661 1.3291 -3.0251

JOB |

Energies

Energy Value Units
SCF Done: -723.183211363 Eh
Zero-point correction 0.281902 Eh
Thermal correction to Energy 0.299182 Eh
Thermal correction to Enthalpy 0.300127 Eh
Thermal correction to Gibbs Free Energy 0.236109 Eh
Sum of electronic and zero-point Energies -722.901310 Eh
Sum of electronic and thermal Energies -722.884029 Eh
Sum of electronic and thermal Enthalpies -722.883085 Eh
Sum of electronic and thermal Free Energies -722.947102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 4.8625 -0.4925 5.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0446 -93.7193 -99.5069 8.2726 0.2343 -4.0770

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