GENERAL INFO

Title: 000029243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 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: -912.304938781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7963 -4.5349 -1.2603 7.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7523 -101.8985 -99.4017 12.5704 3.6478 2.1140

JOB |

Energies

Energy Value Units
SCF Done: -912.304976411 Eh
Zero-point correction 0.264591 Eh
Thermal correction to Energy 0.281386 Eh
Thermal correction to Enthalpy 0.282330 Eh
Thermal correction to Gibbs Free Energy 0.219635 Eh
Sum of electronic and zero-point Energies -912.040385 Eh
Sum of electronic and thermal Energies -912.023590 Eh
Sum of electronic and thermal Enthalpies -912.022646 Eh
Sum of electronic and thermal Free Energies -912.085341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0142 -4.2613 1.1940 7.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4933 -101.5368 -99.3519 -13.1695 3.9063 -2.1899

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