GENERAL INFO

Title: 000108976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 3
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: -571.492555915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9696 -0.3285 1.3584 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4695 -64.1225 -68.5164 13.2593 -5.8338 2.1529

JOB |

Energies

Energy Value Units
SCF Done: -571.492529109 Eh
Zero-point correction 0.207884 Eh
Thermal correction to Energy 0.222129 Eh
Thermal correction to Enthalpy 0.223073 Eh
Thermal correction to Gibbs Free Energy 0.165519 Eh
Sum of electronic and zero-point Energies -571.284645 Eh
Sum of electronic and thermal Energies -571.270400 Eh
Sum of electronic and thermal Enthalpies -571.269456 Eh
Sum of electronic and thermal Free Energies -571.327011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9771 -0.0525 -1.3752 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9452 -63.7410 -69.4531 -11.4900 8.3509 1.1581

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