GENERAL INFO

Title: 000203443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -571.494029556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2788 2.2509 -0.9628 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0135 -68.3466 -63.8690 -8.4179 -2.2744 -2.7724

JOB |

Energies

Energy Value Units
SCF Done: -571.494022670 Eh
Zero-point correction 0.211992 Eh
Thermal correction to Energy 0.223816 Eh
Thermal correction to Enthalpy 0.224760 Eh
Thermal correction to Gibbs Free Energy 0.175670 Eh
Sum of electronic and zero-point Energies -571.282030 Eh
Sum of electronic and thermal Energies -571.270207 Eh
Sum of electronic and thermal Enthalpies -571.269262 Eh
Sum of electronic and thermal Free Energies -571.318353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2117 -2.2896 1.0261 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6730 -68.1910 -64.0528 8.5379 2.4174 -2.7747

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