GENERAL INFO

Title: 000248869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3
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: -926.425558850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0390 -1.1023 1.0544 4.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5665 -119.2244 -106.0412 10.1837 2.9650 -4.0624

JOB |

Energies

Energy Value Units
SCF Done: -926.425599719 Eh
Zero-point correction 0.267741 Eh
Thermal correction to Energy 0.285238 Eh
Thermal correction to Enthalpy 0.286182 Eh
Thermal correction to Gibbs Free Energy 0.221470 Eh
Sum of electronic and zero-point Energies -926.157859 Eh
Sum of electronic and thermal Energies -926.140361 Eh
Sum of electronic and thermal Enthalpies -926.139417 Eh
Sum of electronic and thermal Free Energies -926.204130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0499 -1.0825 1.0332 4.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0511 -116.5285 -107.0168 11.6483 6.5932 -5.4570

Report data Creative Commons License
This HTML file Creative Commons License