GENERAL INFO

Title: 000223570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1063.86527544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0046 -1.4391 1.1118 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4022 -129.9558 -130.4223 -1.5448 -5.2538 -1.6346

JOB |

Energies

Energy Value Units
SCF Done: -1063.86525785 Eh
Zero-point correction 0.323173 Eh
Thermal correction to Energy 0.345081 Eh
Thermal correction to Enthalpy 0.346025 Eh
Thermal correction to Gibbs Free Energy 0.268590 Eh
Sum of electronic and zero-point Energies -1063.542084 Eh
Sum of electronic and thermal Energies -1063.520177 Eh
Sum of electronic and thermal Enthalpies -1063.519233 Eh
Sum of electronic and thermal Free Energies -1063.596668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0349 -1.3351 -1.1050 5.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7822 -130.1850 -130.0822 2.1063 -4.7816 1.6315

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