GENERAL INFO

Title: 000161706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 4
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: -591.328647867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9051 2.2883 0.7342 6.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2973 -66.5874 -69.0286 2.4926 4.4438 -0.4759

JOB |

Energies

Energy Value Units
SCF Done: -591.328632015 Eh
Zero-point correction 0.195641 Eh
Thermal correction to Energy 0.208509 Eh
Thermal correction to Enthalpy 0.209453 Eh
Thermal correction to Gibbs Free Energy 0.156687 Eh
Sum of electronic and zero-point Energies -591.132991 Eh
Sum of electronic and thermal Energies -591.120123 Eh
Sum of electronic and thermal Enthalpies -591.119179 Eh
Sum of electronic and thermal Free Energies -591.171945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0091 1.0954 -1.8260 6.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9805 -69.6031 -66.0244 4.1905 -2.1944 0.3543

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