GENERAL INFO

Title: 000197317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117126
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: -950.719626687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0520 -6.4104 1.3899 6.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2737 -124.5051 -118.3548 7.1030 0.4095 2.2636

JOB |

Energies

Energy Value Units
SCF Done: -950.719641193 Eh
Zero-point correction 0.326382 Eh
Thermal correction to Energy 0.345701 Eh
Thermal correction to Enthalpy 0.346645 Eh
Thermal correction to Gibbs Free Energy 0.276641 Eh
Sum of electronic and zero-point Energies -950.393260 Eh
Sum of electronic and thermal Energies -950.373940 Eh
Sum of electronic and thermal Enthalpies -950.372996 Eh
Sum of electronic and thermal Free Energies -950.443000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1149 -6.2846 -0.4067 6.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3842 -128.3051 -117.6853 -8.7306 0.4103 -1.3601

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