GENERAL INFO

Title: 000032281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1250.81074220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9952 -1.1778 -6.9827 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2439 -157.8927 -151.2733 -23.3120 11.3529 14.8599

JOB |

Energies

Energy Value Units
SCF Done: -1250.81064845 Eh
Zero-point correction 0.386379 Eh
Thermal correction to Energy 0.411127 Eh
Thermal correction to Enthalpy 0.412071 Eh
Thermal correction to Gibbs Free Energy 0.326402 Eh
Sum of electronic and zero-point Energies -1250.424270 Eh
Sum of electronic and thermal Energies -1250.399522 Eh
Sum of electronic and thermal Enthalpies -1250.398578 Eh
Sum of electronic and thermal Free Energies -1250.484246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8479 4.5478 -6.1083 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4645 -143.3479 -153.1215 7.4531 -16.7602 -4.9795

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