GENERAL INFO

Title: 000155348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -833.822527168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 -0.4176 -2.2318 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2423 -87.6541 -85.3608 5.9394 -4.0856 -3.0447

JOB |

Energies

Energy Value Units
SCF Done: -833.822449944 Eh
Zero-point correction 0.203940 Eh
Thermal correction to Energy 0.220676 Eh
Thermal correction to Enthalpy 0.221620 Eh
Thermal correction to Gibbs Free Energy 0.158326 Eh
Sum of electronic and zero-point Energies -833.618509 Eh
Sum of electronic and thermal Energies -833.601774 Eh
Sum of electronic and thermal Enthalpies -833.600830 Eh
Sum of electronic and thermal Free Energies -833.664124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 -2.2735 -0.0194 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0437 -86.1126 -88.8235 -3.6196 -6.4457 2.5700

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