GENERAL INFO

Title: 000180474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109468
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: -591.281910772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5794 1.6256 0.8779 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2521 -76.8861 -67.3261 -0.7916 4.8410 0.4433

JOB |

Energies

Energy Value Units
SCF Done: -591.281853628 Eh
Zero-point correction 0.194969 Eh
Thermal correction to Energy 0.208085 Eh
Thermal correction to Enthalpy 0.209029 Eh
Thermal correction to Gibbs Free Energy 0.154493 Eh
Sum of electronic and zero-point Energies -591.086885 Eh
Sum of electronic and thermal Energies -591.073769 Eh
Sum of electronic and thermal Enthalpies -591.072825 Eh
Sum of electronic and thermal Free Energies -591.127360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 -1.5462 -0.5753 3.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3565 -76.5467 -67.6219 -1.4591 -4.6846 2.3959

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