GENERAL INFO

Title: 000296905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O4
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: -1100.73591172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6306 -0.4756 -0.4743 9.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3513 -148.7538 -133.1303 0.6356 1.2663 0.6853

JOB |

Energies

Energy Value Units
SCF Done: -1100.73592923 Eh
Zero-point correction 0.320464 Eh
Thermal correction to Energy 0.340791 Eh
Thermal correction to Enthalpy 0.341735 Eh
Thermal correction to Gibbs Free Energy 0.269660 Eh
Sum of electronic and zero-point Energies -1100.415465 Eh
Sum of electronic and thermal Energies -1100.395139 Eh
Sum of electronic and thermal Enthalpies -1100.394194 Eh
Sum of electronic and thermal Free Energies -1100.466269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6188 0.7108 -0.4202 9.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2178 -148.7889 -133.1603 1.3268 -1.0923 -1.0625

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