GENERAL INFO

Title: 000270072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O5
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: -1214.14985460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4285 -3.9546 1.4061 4.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5119 -150.3507 -150.6597 -8.8392 -6.7078 0.4580

JOB |

Energies

Energy Value Units
SCF Done: -1214.14989712 Eh
Zero-point correction 0.329640 Eh
Thermal correction to Energy 0.354055 Eh
Thermal correction to Enthalpy 0.354999 Eh
Thermal correction to Gibbs Free Energy 0.272022 Eh
Sum of electronic and zero-point Energies -1213.820257 Eh
Sum of electronic and thermal Energies -1213.795842 Eh
Sum of electronic and thermal Enthalpies -1213.794898 Eh
Sum of electronic and thermal Free Energies -1213.877875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4230 -4.1848 -0.3598 4.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9119 -150.1965 -150.3417 7.8345 -8.8754 -0.3642

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