GENERAL INFO

Title: 000252425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O3
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: -1024.61967142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0890 -1.3993 0.4514 5.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8189 -128.0116 -123.4029 -6.7890 -12.3935 6.9467

JOB |

Energies

Energy Value Units
SCF Done: -1024.61957846 Eh
Zero-point correction 0.295345 Eh
Thermal correction to Energy 0.315722 Eh
Thermal correction to Enthalpy 0.316666 Eh
Thermal correction to Gibbs Free Energy 0.243140 Eh
Sum of electronic and zero-point Energies -1024.324233 Eh
Sum of electronic and thermal Energies -1024.303857 Eh
Sum of electronic and thermal Enthalpies -1024.302913 Eh
Sum of electronic and thermal Free Energies -1024.376438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9045 -1.4188 -1.4099 5.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2649 -131.0465 -120.4633 8.0191 -10.6309 -5.9478

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