GENERAL INFO

Title: 000252611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O6
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: -1287.86369668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5530 1.2974 3.9860 13.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5627 -157.1502 -148.1300 -6.3014 6.5049 7.2319

JOB |

Energies

Energy Value Units
SCF Done: -1287.86372014 Eh
Zero-point correction 0.308226 Eh
Thermal correction to Energy 0.332675 Eh
Thermal correction to Enthalpy 0.333619 Eh
Thermal correction to Gibbs Free Energy 0.252020 Eh
Sum of electronic and zero-point Energies -1287.555494 Eh
Sum of electronic and thermal Energies -1287.531045 Eh
Sum of electronic and thermal Enthalpies -1287.530101 Eh
Sum of electronic and thermal Free Energies -1287.611701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2067 -0.3914 0.7597 13.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4747 -152.7018 -150.7840 -5.1915 -6.8232 -8.4686

Report data Creative Commons License
This HTML file Creative Commons License