GENERAL INFO

Title: 000286268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3
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: -570.356606590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0222 0.6963 -2.6333 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4928 -65.3488 -68.6287 2.6844 11.8989 4.8471

JOB |

Energies

Energy Value Units
SCF Done: -570.356591555 Eh
Zero-point correction 0.186993 Eh
Thermal correction to Energy 0.199853 Eh
Thermal correction to Enthalpy 0.200797 Eh
Thermal correction to Gibbs Free Energy 0.146943 Eh
Sum of electronic and zero-point Energies -570.169599 Eh
Sum of electronic and thermal Energies -570.156739 Eh
Sum of electronic and thermal Enthalpies -570.155795 Eh
Sum of electronic and thermal Free Energies -570.209649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8557 -0.8869 -2.6353 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5049 -66.2795 -69.8959 1.5217 -11.4764 -4.2273

Report data Creative Commons License
This HTML file Creative Commons License