GENERAL INFO

Title: 000222683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -515.030266372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2956 -3.3184 3.3367 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7263 -60.8294 -63.1942 2.3392 11.6542 -0.1059

JOB |

Energies

Energy Value Units
SCF Done: -515.030254778 Eh
Zero-point correction 0.169504 Eh
Thermal correction to Energy 0.181189 Eh
Thermal correction to Enthalpy 0.182133 Eh
Thermal correction to Gibbs Free Energy 0.130558 Eh
Sum of electronic and zero-point Energies -514.860750 Eh
Sum of electronic and thermal Energies -514.849066 Eh
Sum of electronic and thermal Enthalpies -514.848122 Eh
Sum of electronic and thermal Free Energies -514.899697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9895 4.2742 -1.2646 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4081 -60.6327 -61.1695 3.4457 -11.5793 -0.5813

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