GENERAL INFO

Title: 000226789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.578995969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 5.2281 1.0469 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3737 -85.3049 -86.1550 -16.7772 -4.6626 0.8280

JOB |

Energies

Energy Value Units
SCF Done: -664.578993029 Eh
Zero-point correction 0.215023 Eh
Thermal correction to Energy 0.229846 Eh
Thermal correction to Enthalpy 0.230791 Eh
Thermal correction to Gibbs Free Energy 0.171129 Eh
Sum of electronic and zero-point Energies -664.363971 Eh
Sum of electronic and thermal Energies -664.349147 Eh
Sum of electronic and thermal Enthalpies -664.348202 Eh
Sum of electronic and thermal Free Energies -664.407864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4174 5.2289 -1.0330 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2814 -86.6620 -86.1750 16.1465 -4.5088 -0.6498

Report data Creative Commons License
This HTML file Creative Commons License