GENERAL INFO

Title: 000249425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O4
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: -1247.24623030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 0.0011 -2.8905 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6552 -152.3854 -154.1376 68.3376 -0.0037 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1247.24622933 Eh
Zero-point correction 0.316246 Eh
Thermal correction to Energy 0.340433 Eh
Thermal correction to Enthalpy 0.341378 Eh
Thermal correction to Gibbs Free Energy 0.256578 Eh
Sum of electronic and zero-point Energies -1246.929983 Eh
Sum of electronic and thermal Energies -1246.905796 Eh
Sum of electronic and thermal Enthalpies -1246.904852 Eh
Sum of electronic and thermal Free Energies -1246.989651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0011 2.8905 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2869 -152.7533 -153.8634 -68.3076 0.0042 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License