GENERAL INFO

Title: 000268074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O9
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: -1307.01229533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3920 5.5845 0.0143 11.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0751 -146.1689 -141.2600 13.0248 1.1194 13.0273

JOB |

Energies

Energy Value Units
SCF Done: -1307.01232092 Eh
Zero-point correction 0.305400 Eh
Thermal correction to Energy 0.329904 Eh
Thermal correction to Enthalpy 0.330848 Eh
Thermal correction to Gibbs Free Energy 0.248776 Eh
Sum of electronic and zero-point Energies -1306.706921 Eh
Sum of electronic and thermal Energies -1306.682417 Eh
Sum of electronic and thermal Enthalpies -1306.681473 Eh
Sum of electronic and thermal Free Energies -1306.763545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6976 -4.9106 -0.7951 11.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2250 -155.2705 -134.9522 -12.4151 -12.1987 5.7861

Report data Creative Commons License
This HTML file Creative Commons License