GENERAL INFO

Title: 000192061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -609.577893465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7952 2.8980 -0.6456 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6373 -68.5912 -70.8574 -5.3708 -0.2180 -1.7384

JOB |

Energies

Energy Value Units
SCF Done: -609.577875982 Eh
Zero-point correction 0.214226 Eh
Thermal correction to Energy 0.227705 Eh
Thermal correction to Enthalpy 0.228649 Eh
Thermal correction to Gibbs Free Energy 0.172703 Eh
Sum of electronic and zero-point Energies -609.363650 Eh
Sum of electronic and thermal Energies -609.350171 Eh
Sum of electronic and thermal Enthalpies -609.349227 Eh
Sum of electronic and thermal Free Energies -609.405173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5971 -3.2024 -0.1416 4.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1714 -67.3883 -71.5621 -5.0016 2.2008 0.5387

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