GENERAL INFO

Title: 000230388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO5
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: -666.489891898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5887 2.6349 0.9485 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7971 -63.4360 -70.1591 4.4244 -1.5871 1.3296

JOB |

Energies

Energy Value Units
SCF Done: -666.489843383 Eh
Zero-point correction 0.202911 Eh
Thermal correction to Energy 0.215825 Eh
Thermal correction to Enthalpy 0.216769 Eh
Thermal correction to Gibbs Free Energy 0.164641 Eh
Sum of electronic and zero-point Energies -666.286932 Eh
Sum of electronic and thermal Energies -666.274018 Eh
Sum of electronic and thermal Enthalpies -666.273074 Eh
Sum of electronic and thermal Free Energies -666.325203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4448 -2.8768 0.7620 4.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4363 -62.9711 -70.2883 2.9198 1.9387 -0.8035

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