GENERAL INFO

Title: 000124706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90635
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: -570.323525458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7894 -3.9598 -0.5878 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8934 -70.8428 -63.0101 7.8910 4.2123 -2.2720

JOB |

Energies

Energy Value Units
SCF Done: -570.323505485 Eh
Zero-point correction 0.186295 Eh
Thermal correction to Energy 0.199755 Eh
Thermal correction to Enthalpy 0.200700 Eh
Thermal correction to Gibbs Free Energy 0.143429 Eh
Sum of electronic and zero-point Energies -570.137211 Eh
Sum of electronic and thermal Energies -570.123750 Eh
Sum of electronic and thermal Enthalpies -570.122806 Eh
Sum of electronic and thermal Free Energies -570.180076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3987 3.4832 0.3473 4.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6199 -74.5581 -62.3421 8.8781 -1.9110 0.6078

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