GENERAL INFO

Title: 000193433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 5
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: -666.489893198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5984 2.6338 0.9615 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7672 -63.4622 -70.1714 4.4664 -1.6054 1.3216

JOB |

Energies

Energy Value Units
SCF Done: -666.489842309 Eh
Zero-point correction 0.202916 Eh
Thermal correction to Energy 0.215829 Eh
Thermal correction to Enthalpy 0.216773 Eh
Thermal correction to Gibbs Free Energy 0.164646 Eh
Sum of electronic and zero-point Energies -666.286926 Eh
Sum of electronic and thermal Energies -666.274013 Eh
Sum of electronic and thermal Enthalpies -666.273069 Eh
Sum of electronic and thermal Free Energies -666.325196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 -2.8835 0.7638 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4313 -62.9832 -70.2890 2.9225 1.9148 -0.7798

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