GENERAL INFO

Title: 000255932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O9
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: -1345.06407696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7079 0.2789 0.8409 9.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2593 -142.1872 -158.6689 -17.2093 6.5607 6.8253

JOB |

Energies

Energy Value Units
SCF Done: -1345.06372568 Eh
Zero-point correction 0.312096 Eh
Thermal correction to Energy 0.336295 Eh
Thermal correction to Enthalpy 0.337239 Eh
Thermal correction to Gibbs Free Energy 0.256674 Eh
Sum of electronic and zero-point Energies -1344.751629 Eh
Sum of electronic and thermal Energies -1344.727431 Eh
Sum of electronic and thermal Enthalpies -1344.726487 Eh
Sum of electronic and thermal Free Energies -1344.807051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5661 -0.7351 -1.7137 9.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0893 -156.4844 -140.5900 -7.5523 10.7612 11.2740

Report data Creative Commons License
This HTML file Creative Commons License