GENERAL INFO

Title: 000046516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -685.735524524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4936 0.2974 -0.3965 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7896 -86.6774 -89.8016 3.8202 -3.0102 -4.6463

JOB |

Energies

Energy Value Units
SCF Done: -685.735482556 Eh
Zero-point correction 0.227515 Eh
Thermal correction to Energy 0.242139 Eh
Thermal correction to Enthalpy 0.243083 Eh
Thermal correction to Gibbs Free Energy 0.185543 Eh
Sum of electronic and zero-point Energies -685.507967 Eh
Sum of electronic and thermal Energies -685.493343 Eh
Sum of electronic and thermal Enthalpies -685.492399 Eh
Sum of electronic and thermal Free Energies -685.549939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5382 -0.1984 -0.2668 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8634 -86.4769 -91.1452 4.5743 2.7323 3.6520

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