GENERAL INFO

Title: 000002022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 3
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: -809.864315312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7581 -4.1941 2.5705 15.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8184 -79.8451 -89.1049 3.3920 -3.4627 7.5032

JOB |

Energies

Energy Value Units
SCF Done: -809.864286236 Eh
Zero-point correction 0.204716 Eh
Thermal correction to Energy 0.219369 Eh
Thermal correction to Enthalpy 0.220313 Eh
Thermal correction to Gibbs Free Energy 0.162853 Eh
Sum of electronic and zero-point Energies -809.659571 Eh
Sum of electronic and thermal Energies -809.644917 Eh
Sum of electronic and thermal Enthalpies -809.643973 Eh
Sum of electronic and thermal Free Energies -809.701433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3277 1.5504 2.1572 15.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4200 -76.7111 -91.7309 -1.0002 4.8663 -4.0967

Report data Creative Commons License
This HTML file Creative Commons License