GENERAL INFO

Title: 000115160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -950.378537393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1358 -0.2690 1.9612 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0274 -127.1743 -106.9713 -0.7013 5.8944 1.9939

JOB |

Energies

Energy Value Units
SCF Done: -950.378520273 Eh
Zero-point correction 0.268375 Eh
Thermal correction to Energy 0.286413 Eh
Thermal correction to Enthalpy 0.287357 Eh
Thermal correction to Gibbs Free Energy 0.221883 Eh
Sum of electronic and zero-point Energies -950.110145 Eh
Sum of electronic and thermal Energies -950.092107 Eh
Sum of electronic and thermal Enthalpies -950.091163 Eh
Sum of electronic and thermal Free Energies -950.156638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1782 0.1918 1.9014 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8845 -127.0716 -107.0935 -0.1638 -5.9111 -2.6485

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