GENERAL INFO

Title: 000113503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 6 O 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: -1097.36497151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 3.3957 0.1265 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6171 -142.5775 -132.7613 2.6282 8.9049 2.6368

JOB |

Energies

Energy Value Units
SCF Done: -1097.36497419 Eh
Zero-point correction 0.338573 Eh
Thermal correction to Energy 0.361414 Eh
Thermal correction to Enthalpy 0.362358 Eh
Thermal correction to Gibbs Free Energy 0.278704 Eh
Sum of electronic and zero-point Energies -1097.026402 Eh
Sum of electronic and thermal Energies -1097.003560 Eh
Sum of electronic and thermal Enthalpies -1097.002616 Eh
Sum of electronic and thermal Free Energies -1097.086270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 -3.3868 0.2729 3.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4963 -141.8779 -133.6113 -3.8430 -8.8908 3.6867

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