GENERAL INFO

Title: 000017734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 4
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: -893.302831119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8827 -5.2501 -1.1294 7.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6799 -128.5616 -109.3854 25.0213 3.6670 2.7557

JOB |

Energies

Energy Value Units
SCF Done: -893.302819416 Eh
Zero-point correction 0.280385 Eh
Thermal correction to Energy 0.299474 Eh
Thermal correction to Enthalpy 0.300418 Eh
Thermal correction to Gibbs Free Energy 0.231667 Eh
Sum of electronic and zero-point Energies -893.022435 Eh
Sum of electronic and thermal Energies -893.003346 Eh
Sum of electronic and thermal Enthalpies -893.002401 Eh
Sum of electronic and thermal Free Energies -893.071153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7571 -5.3405 1.2372 7.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4313 -129.7505 -109.2135 -24.3027 4.2836 -2.3959

Report data Creative Commons License
This HTML file Creative Commons License