GENERAL INFO

Title: 000225065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O6
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: -1252.52709368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -2.6376 0.0385 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3654 -156.4133 -164.6967 0.0510 1.9877 -0.1206

JOB |

Energies

Energy Value Units
SCF Done: -1252.52706853 Eh
Zero-point correction 0.352778 Eh
Thermal correction to Energy 0.377739 Eh
Thermal correction to Enthalpy 0.378684 Eh
Thermal correction to Gibbs Free Energy 0.295295 Eh
Sum of electronic and zero-point Energies -1252.174290 Eh
Sum of electronic and thermal Energies -1252.149329 Eh
Sum of electronic and thermal Enthalpies -1252.148385 Eh
Sum of electronic and thermal Free Energies -1252.231774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -2.6378 -0.0020 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5560 -156.5832 -164.5101 -0.0306 2.9793 0.0061

Report data Creative Commons License
This HTML file Creative Commons License