GENERAL INFO

Title: 000151250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94504
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: -684.439684459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 0.7396 -0.0471 0.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1562 -70.5514 -81.7175 -16.8209 -5.9144 5.3994

JOB |

Energies

Energy Value Units
SCF Done: -684.439689746 Eh
Zero-point correction 0.203847 Eh
Thermal correction to Energy 0.217900 Eh
Thermal correction to Enthalpy 0.218844 Eh
Thermal correction to Gibbs Free Energy 0.161032 Eh
Sum of electronic and zero-point Energies -684.235843 Eh
Sum of electronic and thermal Energies -684.221790 Eh
Sum of electronic and thermal Enthalpies -684.220846 Eh
Sum of electronic and thermal Free Energies -684.278658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 -0.7276 -0.0838 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8188 -68.6527 -82.9949 -17.0955 4.5831 -3.7384

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