GENERAL INFO

Title: 000269644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O3
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: -1062.58869736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2216 1.9496 0.0639 14.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4622 -126.9326 -135.9251 10.8024 0.5900 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -1062.58871062 Eh
Zero-point correction 0.302760 Eh
Thermal correction to Energy 0.322273 Eh
Thermal correction to Enthalpy 0.323218 Eh
Thermal correction to Gibbs Free Energy 0.252680 Eh
Sum of electronic and zero-point Energies -1062.285951 Eh
Sum of electronic and thermal Energies -1062.266437 Eh
Sum of electronic and thermal Enthalpies -1062.265493 Eh
Sum of electronic and thermal Free Energies -1062.336031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1893 2.1733 -0.0410 14.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9824 -127.0935 -135.9252 -10.6845 0.4931 -0.0243

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