GENERAL INFO

Title: 000289589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183286
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: -570.276412502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9317 -2.2970 1.7793 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5700 -62.8662 -70.1019 2.1855 -2.9512 5.9930

JOB |

Energies

Energy Value Units
SCF Done: -570.276388898 Eh
Zero-point correction 0.187503 Eh
Thermal correction to Energy 0.199543 Eh
Thermal correction to Enthalpy 0.200487 Eh
Thermal correction to Gibbs Free Energy 0.149069 Eh
Sum of electronic and zero-point Energies -570.088886 Eh
Sum of electronic and thermal Energies -570.076846 Eh
Sum of electronic and thermal Enthalpies -570.075901 Eh
Sum of electronic and thermal Free Energies -570.127320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0831 2.1958 -1.6460 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3934 -63.2900 -69.8211 -2.0966 3.5510 6.5352

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