GENERAL INFO

Title: 000255837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156198
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: -1214.18806908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 -2.2508 3.4603 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2533 -144.2717 -140.1329 -5.2909 -0.9375 3.0070

JOB |

Energies

Energy Value Units
SCF Done: -1214.18804390 Eh
Zero-point correction 0.330748 Eh
Thermal correction to Energy 0.355513 Eh
Thermal correction to Enthalpy 0.356457 Eh
Thermal correction to Gibbs Free Energy 0.272029 Eh
Sum of electronic and zero-point Energies -1213.857296 Eh
Sum of electronic and thermal Energies -1213.832531 Eh
Sum of electronic and thermal Enthalpies -1213.831587 Eh
Sum of electronic and thermal Free Energies -1213.916015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3928 3.7210 1.8422 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9987 -141.0872 -143.8079 -0.2739 5.4479 -3.5460

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