GENERAL INFO

Title: 000079784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51073
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: -666.486110007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3486 -0.2173 -0.4244 0.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4387 -89.8057 -70.5762 1.2340 9.1064 -1.7666

JOB |

Energies

Energy Value Units
SCF Done: -666.486152732 Eh
Zero-point correction 0.201421 Eh
Thermal correction to Energy 0.215079 Eh
Thermal correction to Enthalpy 0.216023 Eh
Thermal correction to Gibbs Free Energy 0.160728 Eh
Sum of electronic and zero-point Energies -666.284732 Eh
Sum of electronic and thermal Energies -666.271074 Eh
Sum of electronic and thermal Enthalpies -666.270129 Eh
Sum of electronic and thermal Free Energies -666.325424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3695 -0.2507 0.3864 0.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4551 -90.0741 -70.3434 0.7026 9.0233 -0.6077

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