GENERAL INFO

Title: 000103026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 7
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: -816.697525387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2191 -0.9062 2.2254 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8949 -78.5560 -86.0692 6.4270 7.2363 -0.0378

JOB |

Energies

Energy Value Units
SCF Done: -816.697498429 Eh
Zero-point correction 0.208741 Eh
Thermal correction to Energy 0.224432 Eh
Thermal correction to Enthalpy 0.225376 Eh
Thermal correction to Gibbs Free Energy 0.163961 Eh
Sum of electronic and zero-point Energies -816.488757 Eh
Sum of electronic and thermal Energies -816.473067 Eh
Sum of electronic and thermal Enthalpies -816.472122 Eh
Sum of electronic and thermal Free Energies -816.533537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2648 0.6518 -2.2273 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1214 -79.3927 -86.3536 -8.1959 -7.5290 -0.4988

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