GENERAL INFO

Title: 000280771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176386
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: -1100.95335626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8971 -0.1275 -3.4565 7.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9926 -126.8582 -140.8573 16.9681 -16.7081 -1.0966

JOB |

Energies

Energy Value Units
SCF Done: -1100.95329183 Eh
Zero-point correction 0.321246 Eh
Thermal correction to Energy 0.343774 Eh
Thermal correction to Enthalpy 0.344718 Eh
Thermal correction to Gibbs Free Energy 0.265588 Eh
Sum of electronic and zero-point Energies -1100.632045 Eh
Sum of electronic and thermal Energies -1100.609518 Eh
Sum of electronic and thermal Enthalpies -1100.608574 Eh
Sum of electronic and thermal Free Energies -1100.687704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8722 1.3572 -3.2344 7.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8363 -126.8928 -138.9221 21.6407 -9.0515 3.6364

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