GENERAL INFO

Title: 000198102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -834.902819862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 -0.5829 1.0930 1.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0702 -95.8222 -87.3926 -12.1773 -8.2744 -1.6098

JOB |

Energies

Energy Value Units
SCF Done: -834.902861264 Eh
Zero-point correction 0.226174 Eh
Thermal correction to Energy 0.241602 Eh
Thermal correction to Enthalpy 0.242546 Eh
Thermal correction to Gibbs Free Energy 0.183879 Eh
Sum of electronic and zero-point Energies -834.676687 Eh
Sum of electronic and thermal Energies -834.661260 Eh
Sum of electronic and thermal Enthalpies -834.660315 Eh
Sum of electronic and thermal Free Energies -834.718982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8962 -0.3340 1.1096 1.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6361 -91.9698 -88.0928 -11.0722 -7.6800 0.1012

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