GENERAL INFO

Title: 000217338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O3
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: -569.154301416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 -4.6468 -0.1748 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2500 -63.3462 -69.5723 7.8842 3.8749 -2.2659

JOB |

Energies

Energy Value Units
SCF Done: -569.154277224 Eh
Zero-point correction 0.166996 Eh
Thermal correction to Energy 0.177986 Eh
Thermal correction to Enthalpy 0.178930 Eh
Thermal correction to Gibbs Free Energy 0.129469 Eh
Sum of electronic and zero-point Energies -568.987281 Eh
Sum of electronic and thermal Energies -568.976291 Eh
Sum of electronic and thermal Enthalpies -568.975347 Eh
Sum of electronic and thermal Free Energies -569.024808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 4.6359 0.2764 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7129 -65.0013 -69.6876 -6.2639 -3.7497 -2.6026

Report data Creative Commons License
This HTML file Creative Commons License