GENERAL INFO

Title: 000004626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4815
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: -569.144250020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0780 2.8663 -1.9812 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7255 -73.8507 -62.9672 -7.2358 9.9888 -5.3205

JOB |

Energies

Energy Value Units
SCF Done: -569.144239417 Eh
Zero-point correction 0.166471 Eh
Thermal correction to Energy 0.177499 Eh
Thermal correction to Enthalpy 0.178444 Eh
Thermal correction to Gibbs Free Energy 0.128525 Eh
Sum of electronic and zero-point Energies -568.977768 Eh
Sum of electronic and thermal Energies -568.966740 Eh
Sum of electronic and thermal Enthalpies -568.965796 Eh
Sum of electronic and thermal Free Energies -569.015715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2425 -1.8596 -2.7649 4.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9418 -76.7936 -61.7115 -1.8366 -11.4891 -0.5606

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