GENERAL INFO

Title: 000251728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154785
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: -570.336987312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 3.7374 4.4830 5.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5916 -64.5196 -66.4120 -0.2246 3.2584 -1.1993

JOB |

Energies

Energy Value Units
SCF Done: -570.336984864 Eh
Zero-point correction 0.186488 Eh
Thermal correction to Energy 0.199801 Eh
Thermal correction to Enthalpy 0.200745 Eh
Thermal correction to Gibbs Free Energy 0.144391 Eh
Sum of electronic and zero-point Energies -570.150496 Eh
Sum of electronic and thermal Energies -570.137184 Eh
Sum of electronic and thermal Enthalpies -570.136240 Eh
Sum of electronic and thermal Free Energies -570.192594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 -5.0515 -2.8401 5.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2092 -66.7961 -65.5650 -0.9465 -2.7721 -1.5034

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