GENERAL INFO

Title: 000115538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -684.543553427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 0.0415 -0.5554 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2508 -91.6000 -82.5703 0.3512 -5.1734 -0.5798

JOB |

Energies

Energy Value Units
SCF Done: -684.543475929 Eh
Zero-point correction 0.207569 Eh
Thermal correction to Energy 0.220166 Eh
Thermal correction to Enthalpy 0.221110 Eh
Thermal correction to Gibbs Free Energy 0.168250 Eh
Sum of electronic and zero-point Energies -684.335906 Eh
Sum of electronic and thermal Energies -684.323310 Eh
Sum of electronic and thermal Enthalpies -684.322366 Eh
Sum of electronic and thermal Free Energies -684.375226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4376 -0.2806 1.0349 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2308 -91.1079 -80.2905 0.6891 -2.8650 -2.4423

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