GENERAL INFO

Title: 000124624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90669
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: -666.469417289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 0.9244 0.1936 1.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0287 -66.3385 -71.6851 -1.3724 5.5735 -5.4341

JOB |

Energies

Energy Value Units
SCF Done: -666.469387639 Eh
Zero-point correction 0.199809 Eh
Thermal correction to Energy 0.213951 Eh
Thermal correction to Enthalpy 0.214895 Eh
Thermal correction to Gibbs Free Energy 0.158658 Eh
Sum of electronic and zero-point Energies -666.269579 Eh
Sum of electronic and thermal Energies -666.255437 Eh
Sum of electronic and thermal Enthalpies -666.254492 Eh
Sum of electronic and thermal Free Energies -666.310729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 0.2866 0.9110 1.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2397 -65.6944 -71.9629 -4.1632 1.5510 5.2469

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