GENERAL INFO

Title: 000072258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45967
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: -591.343550518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2696 0.7401 -1.5468 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5558 -72.1451 -63.2219 -1.2876 1.7560 -1.5293

JOB |

Energies

Energy Value Units
SCF Done: -591.343678261 Eh
Zero-point correction 0.200014 Eh
Thermal correction to Energy 0.211280 Eh
Thermal correction to Enthalpy 0.212225 Eh
Thermal correction to Gibbs Free Energy 0.163892 Eh
Sum of electronic and zero-point Energies -591.143665 Eh
Sum of electronic and thermal Energies -591.132398 Eh
Sum of electronic and thermal Enthalpies -591.131454 Eh
Sum of electronic and thermal Free Energies -591.179787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2804 -0.8695 -1.4620 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3101 -71.9484 -63.3839 -1.7044 -1.8497 1.6752

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