GENERAL INFO

Title: 000134774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 9
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: -1176.98202891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6993 -2.8710 -4.3449 5.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1666 -119.3709 -118.5731 14.3574 -18.5925 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -1176.98193789 Eh
Zero-point correction 0.299121 Eh
Thermal correction to Energy 0.323220 Eh
Thermal correction to Enthalpy 0.324164 Eh
Thermal correction to Gibbs Free Energy 0.241025 Eh
Sum of electronic and zero-point Energies -1176.682817 Eh
Sum of electronic and thermal Energies -1176.658718 Eh
Sum of electronic and thermal Enthalpies -1176.657774 Eh
Sum of electronic and thermal Free Energies -1176.740912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 1.9485 -4.7605 5.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2868 -122.1140 -117.3281 17.6386 15.5238 0.3129

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