GENERAL INFO

Title: 000245166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148654
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: -570.249431795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0001 -2.7229 -0.0328 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7430 -83.3603 -59.3801 2.2654 -2.3980 2.7528

JOB |

Energies

Energy Value Units
SCF Done: -570.249415904 Eh
Zero-point correction 0.184364 Eh
Thermal correction to Energy 0.197118 Eh
Thermal correction to Enthalpy 0.198062 Eh
Thermal correction to Gibbs Free Energy 0.143674 Eh
Sum of electronic and zero-point Energies -570.065052 Eh
Sum of electronic and thermal Energies -570.052298 Eh
Sum of electronic and thermal Enthalpies -570.051354 Eh
Sum of electronic and thermal Free Energies -570.105742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4589 -2.3989 -0.7307 2.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7490 -79.2700 -63.8308 2.1552 -1.1296 -9.9582

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