GENERAL INFO

Title: 000088684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1100.98294079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5680 1.2772 -0.4515 2.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7404 -138.3780 -136.7025 2.7711 -5.9692 -3.9800

JOB |

Energies

Energy Value Units
SCF Done: -1100.98295960 Eh
Zero-point correction 0.323504 Eh
Thermal correction to Energy 0.345152 Eh
Thermal correction to Enthalpy 0.346096 Eh
Thermal correction to Gibbs Free Energy 0.271319 Eh
Sum of electronic and zero-point Energies -1100.659456 Eh
Sum of electronic and thermal Energies -1100.637808 Eh
Sum of electronic and thermal Enthalpies -1100.636864 Eh
Sum of electronic and thermal Free Energies -1100.711641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7323 2.7085 0.7468 2.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7784 -135.4822 -135.0056 -0.1080 1.8684 6.7057

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