GENERAL INFO

Title: 000263478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162450
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: -1100.97032292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1729 -0.0157 2.2648 4.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8628 -140.9107 -131.7588 15.2038 1.2443 -6.2496

JOB |

Energies

Energy Value Units
SCF Done: -1100.97033455 Eh
Zero-point correction 0.322137 Eh
Thermal correction to Energy 0.344723 Eh
Thermal correction to Enthalpy 0.345667 Eh
Thermal correction to Gibbs Free Energy 0.266156 Eh
Sum of electronic and zero-point Energies -1100.648197 Eh
Sum of electronic and thermal Energies -1100.625611 Eh
Sum of electronic and thermal Enthalpies -1100.624667 Eh
Sum of electronic and thermal Free Energies -1100.704179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0752 0.5336 2.3770 4.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9453 -134.2746 -132.8850 17.3505 3.4880 -5.6649

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