GENERAL INFO

Title: 000124702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90628
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: -591.312106610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 -0.2385 3.8006 4.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1018 -70.8662 -63.2776 15.0369 -5.0868 -1.4284

JOB |

Energies

Energy Value Units
SCF Done: -591.312075302 Eh
Zero-point correction 0.197311 Eh
Thermal correction to Energy 0.208955 Eh
Thermal correction to Enthalpy 0.209900 Eh
Thermal correction to Gibbs Free Energy 0.160320 Eh
Sum of electronic and zero-point Energies -591.114765 Eh
Sum of electronic and thermal Energies -591.103120 Eh
Sum of electronic and thermal Enthalpies -591.102176 Eh
Sum of electronic and thermal Free Energies -591.151755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3680 0.0297 3.7666 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3022 -69.1625 -63.1937 14.1769 -5.3260 -1.7822

Report data Creative Commons License
This HTML file Creative Commons License