GENERAL INFO

Title: 000290044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N8O2
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: -1168.17951723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1098 -3.1231 5.0926 6.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5292 -122.6576 -142.5297 -14.4666 -0.6673 -1.3076

JOB |

Energies

Energy Value Units
SCF Done: -1168.17938474 Eh
Zero-point correction 0.311310 Eh
Thermal correction to Energy 0.333841 Eh
Thermal correction to Enthalpy 0.334785 Eh
Thermal correction to Gibbs Free Energy 0.255687 Eh
Sum of electronic and zero-point Energies -1167.868075 Eh
Sum of electronic and thermal Energies -1167.845543 Eh
Sum of electronic and thermal Enthalpies -1167.844599 Eh
Sum of electronic and thermal Free Energies -1167.923697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8941 -4.1900 4.4077 6.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3476 -122.7780 -142.1870 -14.5535 -3.0512 2.5028

Report data Creative Commons License
This HTML file Creative Commons License