GENERAL INFO

Title: 000253198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O6
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: -1043.68641224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4695 -4.5217 3.1010 6.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9503 -120.6586 -115.3731 -1.3046 5.9948 -1.3573

JOB |

Energies

Energy Value Units
SCF Done: -1043.68641678 Eh
Zero-point correction 0.289754 Eh
Thermal correction to Energy 0.310217 Eh
Thermal correction to Enthalpy 0.311162 Eh
Thermal correction to Gibbs Free Energy 0.240380 Eh
Sum of electronic and zero-point Energies -1043.396663 Eh
Sum of electronic and thermal Energies -1043.376199 Eh
Sum of electronic and thermal Enthalpies -1043.375255 Eh
Sum of electronic and thermal Free Energies -1043.446037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2525 -5.3323 1.6296 6.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2422 -119.6930 -117.7447 -4.3545 6.7899 -2.5763

Report data Creative Commons License
This HTML file Creative Commons License