GENERAL INFO

Title: 000150649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99810
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: -666.477482088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5097 -0.0386 0.8453 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0443 -80.5577 -65.5093 3.0614 7.1813 0.3672

JOB |

Energies

Energy Value Units
SCF Done: -666.477485532 Eh
Zero-point correction 0.200323 Eh
Thermal correction to Energy 0.214541 Eh
Thermal correction to Enthalpy 0.215485 Eh
Thermal correction to Gibbs Free Energy 0.158845 Eh
Sum of electronic and zero-point Energies -666.277163 Eh
Sum of electronic and thermal Energies -666.262945 Eh
Sum of electronic and thermal Enthalpies -666.262000 Eh
Sum of electronic and thermal Free Energies -666.318640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 -0.3500 0.7589 0.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9987 -78.3485 -67.4093 0.0833 7.4135 -5.7500

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