GENERAL INFO

Title: 000192844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114414
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: -666.486939664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7738 -2.5240 -0.2496 5.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8008 -66.6475 -69.1814 -1.3691 -1.6029 -2.4918

JOB |

Energies

Energy Value Units
SCF Done: -666.486928867 Eh
Zero-point correction 0.203530 Eh
Thermal correction to Energy 0.216195 Eh
Thermal correction to Enthalpy 0.217139 Eh
Thermal correction to Gibbs Free Energy 0.165522 Eh
Sum of electronic and zero-point Energies -666.283399 Eh
Sum of electronic and thermal Energies -666.270734 Eh
Sum of electronic and thermal Enthalpies -666.269790 Eh
Sum of electronic and thermal Free Energies -666.321407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 -0.3572 0.0952 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2173 -71.2169 -68.6524 8.0078 -0.2924 2.8938

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