GENERAL INFO

Title: 000080387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 3
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: -569.066613554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9183 0.5126 -0.9548 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8537 -64.8042 -61.3375 5.9282 0.6705 3.8823

JOB |

Energies

Energy Value Units
SCF Done: -569.066624944 Eh
Zero-point correction 0.165883 Eh
Thermal correction to Energy 0.176237 Eh
Thermal correction to Enthalpy 0.177181 Eh
Thermal correction to Gibbs Free Energy 0.128881 Eh
Sum of electronic and zero-point Energies -568.900742 Eh
Sum of electronic and thermal Energies -568.890388 Eh
Sum of electronic and thermal Enthalpies -568.889444 Eh
Sum of electronic and thermal Free Energies -568.937744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8441 -0.5270 1.2726 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3325 -64.1862 -61.9845 -5.7529 -1.5686 3.7799

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