GENERAL INFO

Title: 000126230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -590.181101073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8097 -2.6812 1.0617 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1156 -65.0632 -70.3723 4.2038 -1.4379 1.4504

JOB |

Energies

Energy Value Units
SCF Done: -590.181094497 Eh
Zero-point correction 0.172446 Eh
Thermal correction to Energy 0.185752 Eh
Thermal correction to Enthalpy 0.186696 Eh
Thermal correction to Gibbs Free Energy 0.129884 Eh
Sum of electronic and zero-point Energies -590.008649 Eh
Sum of electronic and thermal Energies -589.995342 Eh
Sum of electronic and thermal Enthalpies -589.994398 Eh
Sum of electronic and thermal Free Energies -590.051210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7235 2.7323 -0.9908 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7904 -65.5989 -70.3426 -3.6348 1.1456 1.7471

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