GENERAL INFO

Title: 000143881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77605
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: -591.266375252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1282 2.3108 -1.1546 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8571 -66.1241 -64.7392 1.1438 0.3712 -7.9474

JOB |

Energies

Energy Value Units
SCF Done: -591.266289363 Eh
Zero-point correction 0.195699 Eh
Thermal correction to Energy 0.208478 Eh
Thermal correction to Enthalpy 0.209422 Eh
Thermal correction to Gibbs Free Energy 0.157586 Eh
Sum of electronic and zero-point Energies -591.070590 Eh
Sum of electronic and thermal Energies -591.057811 Eh
Sum of electronic and thermal Enthalpies -591.056867 Eh
Sum of electronic and thermal Free Energies -591.108704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 5.3610 1.7728 5.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2536 -74.6611 -63.2768 0.6110 -7.4108 1.0374

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