GENERAL INFO

Title: 000000922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1243
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: -570.330991349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9499 -3.6483 -0.3675 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7578 -58.7453 -69.2982 8.6031 4.2441 -2.5922

JOB |

Energies

Energy Value Units
SCF Done: -570.331004427 Eh
Zero-point correction 0.186730 Eh
Thermal correction to Energy 0.199915 Eh
Thermal correction to Enthalpy 0.200860 Eh
Thermal correction to Gibbs Free Energy 0.144899 Eh
Sum of electronic and zero-point Energies -570.144274 Eh
Sum of electronic and thermal Energies -570.131089 Eh
Sum of electronic and thermal Enthalpies -570.130145 Eh
Sum of electronic and thermal Free Energies -570.186106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 -3.6457 0.2691 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9815 -59.1379 -68.8035 -8.7830 4.0389 2.3866

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