GENERAL INFO

Title: 000043677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -570.225098573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2211 0.4989 4.5941 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1413 -81.0335 -63.0271 -5.8286 -1.4372 -2.1544

JOB |

Energies

Energy Value Units
SCF Done: -570.225124034 Eh
Zero-point correction 0.182382 Eh
Thermal correction to Energy 0.195793 Eh
Thermal correction to Enthalpy 0.196737 Eh
Thermal correction to Gibbs Free Energy 0.141028 Eh
Sum of electronic and zero-point Energies -570.042742 Eh
Sum of electronic and thermal Energies -570.029331 Eh
Sum of electronic and thermal Enthalpies -570.028387 Eh
Sum of electronic and thermal Free Energies -570.084096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 -1.1140 -4.4363 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4384 -81.0794 -62.9113 6.5481 0.5765 -0.5039

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