GENERAL INFO

Title: 000041224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27538
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: -570.256748913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0995 3.3690 3.1422 4.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8270 -73.4226 -67.4455 11.5646 3.5663 1.2899

JOB |

Energies

Energy Value Units
SCF Done: -570.256754051 Eh
Zero-point correction 0.185158 Eh
Thermal correction to Energy 0.197885 Eh
Thermal correction to Enthalpy 0.198829 Eh
Thermal correction to Gibbs Free Energy 0.143768 Eh
Sum of electronic and zero-point Energies -570.071596 Eh
Sum of electronic and thermal Energies -570.058869 Eh
Sum of electronic and thermal Enthalpies -570.057925 Eh
Sum of electronic and thermal Free Energies -570.112986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 3.3336 3.3035 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5917 -73.7172 -68.1505 11.3418 2.9089 -0.1285

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