GENERAL INFO

Title: 000071972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 3
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: -950.702826356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9293 1.5248 3.8478 6.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3811 -117.5427 -126.1772 -4.8124 1.6282 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -950.702855665 Eh
Zero-point correction 0.327679 Eh
Thermal correction to Energy 0.345794 Eh
Thermal correction to Enthalpy 0.346738 Eh
Thermal correction to Gibbs Free Energy 0.278703 Eh
Sum of electronic and zero-point Energies -950.375177 Eh
Sum of electronic and thermal Energies -950.357061 Eh
Sum of electronic and thermal Enthalpies -950.356117 Eh
Sum of electronic and thermal Free Energies -950.424153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9595 -0.1982 4.0980 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4142 -119.3051 -124.3339 -4.8727 -0.4198 3.3147

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