GENERAL INFO

Title: 000270864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O3
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: -569.010598810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9390 0.1621 -5.2328 6.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5634 -70.8228 -62.7578 -6.0055 2.2863 -1.6067

JOB |

Energies

Energy Value Units
SCF Done: -569.010588496 Eh
Zero-point correction 0.162398 Eh
Thermal correction to Energy 0.174344 Eh
Thermal correction to Enthalpy 0.175289 Eh
Thermal correction to Gibbs Free Energy 0.123337 Eh
Sum of electronic and zero-point Energies -568.848191 Eh
Sum of electronic and thermal Energies -568.836244 Eh
Sum of electronic and thermal Enthalpies -568.835300 Eh
Sum of electronic and thermal Free Energies -568.887251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1112 -0.0969 4.3737 6.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4249 -72.0480 -63.4211 7.2789 -2.0701 1.5792

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