GENERAL INFO

Title: 000097417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63063
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: -609.582568246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -1.5681 3.5394 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4535 -68.2991 -74.2694 -6.9985 -2.2149 -5.3025

JOB |

Energies

Energy Value Units
SCF Done: -609.582531189 Eh
Zero-point correction 0.213789 Eh
Thermal correction to Energy 0.228258 Eh
Thermal correction to Enthalpy 0.229202 Eh
Thermal correction to Gibbs Free Energy 0.171617 Eh
Sum of electronic and zero-point Energies -609.368742 Eh
Sum of electronic and thermal Energies -609.354273 Eh
Sum of electronic and thermal Enthalpies -609.353329 Eh
Sum of electronic and thermal Free Energies -609.410915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 -2.1502 3.2285 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7159 -66.2669 -76.3658 -6.3786 -3.4822 -3.7590

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