GENERAL INFO

Title: 000126923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -1043.66127493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5720 0.2092 -2.0282 7.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8269 -118.3570 -124.6899 -15.2007 -8.5980 -5.2382

JOB |

Energies

Energy Value Units
SCF Done: -1043.66117745 Eh
Zero-point correction 0.288867 Eh
Thermal correction to Energy 0.308599 Eh
Thermal correction to Enthalpy 0.309543 Eh
Thermal correction to Gibbs Free Energy 0.238111 Eh
Sum of electronic and zero-point Energies -1043.372311 Eh
Sum of electronic and thermal Energies -1043.352579 Eh
Sum of electronic and thermal Enthalpies -1043.351634 Eh
Sum of electronic and thermal Free Energies -1043.423067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5508 -0.0121 -2.1149 7.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6979 -119.8037 -123.3755 -16.3513 -6.4037 -5.6474

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