GENERAL INFO

Title: 000024154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17815
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: -666.466993659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4814 1.6536 1.3324 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9164 -75.9504 -74.3825 -1.4131 -4.5827 -5.9342

JOB |

Energies

Energy Value Units
SCF Done: -666.466961553 Eh
Zero-point correction 0.201408 Eh
Thermal correction to Energy 0.215014 Eh
Thermal correction to Enthalpy 0.215959 Eh
Thermal correction to Gibbs Free Energy 0.162009 Eh
Sum of electronic and zero-point Energies -666.265553 Eh
Sum of electronic and thermal Energies -666.251947 Eh
Sum of electronic and thermal Enthalpies -666.251003 Eh
Sum of electronic and thermal Free Energies -666.304953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4387 1.6614 -1.3374 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0398 -75.9214 -74.2858 0.6123 -4.7289 6.1492

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