GENERAL INFO

Title: 000221241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129808
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: -666.484588804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8431 1.1690 -0.8047 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3173 -68.5067 -77.0503 5.0884 -0.6253 -0.2524

JOB |

Energies

Energy Value Units
SCF Done: -666.484602599 Eh
Zero-point correction 0.200620 Eh
Thermal correction to Energy 0.214498 Eh
Thermal correction to Enthalpy 0.215442 Eh
Thermal correction to Gibbs Free Energy 0.160062 Eh
Sum of electronic and zero-point Energies -666.283982 Eh
Sum of electronic and thermal Energies -666.270105 Eh
Sum of electronic and thermal Enthalpies -666.269160 Eh
Sum of electronic and thermal Free Energies -666.324541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7820 0.4035 -1.4816 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2501 -76.2900 -68.7504 0.8754 4.4166 2.3332

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