GENERAL INFO

Title: 000194235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 6
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: -740.461637330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2379 -0.9023 1.4386 2.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6699 -70.1892 -81.0695 8.6683 1.9123 -4.2579

JOB |

Energies

Energy Value Units
SCF Done: -740.461691116 Eh
Zero-point correction 0.182086 Eh
Thermal correction to Energy 0.196764 Eh
Thermal correction to Enthalpy 0.197708 Eh
Thermal correction to Gibbs Free Energy 0.139284 Eh
Sum of electronic and zero-point Energies -740.279605 Eh
Sum of electronic and thermal Energies -740.264927 Eh
Sum of electronic and thermal Enthalpies -740.263983 Eh
Sum of electronic and thermal Free Energies -740.322407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2669 -1.3776 0.9237 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7609 -68.5848 -81.6952 6.7997 6.1642 2.3844

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