GENERAL INFO

Title: 000246773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3
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: -684.386671356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7515 -1.2944 0.0061 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3556 -81.5010 -81.7165 6.9810 -0.0234 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -684.386680362 Eh
Zero-point correction 0.203138 Eh
Thermal correction to Energy 0.217098 Eh
Thermal correction to Enthalpy 0.218042 Eh
Thermal correction to Gibbs Free Energy 0.159760 Eh
Sum of electronic and zero-point Energies -684.183542 Eh
Sum of electronic and thermal Energies -684.169582 Eh
Sum of electronic and thermal Enthalpies -684.168638 Eh
Sum of electronic and thermal Free Energies -684.226921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7415 1.3384 -0.0033 5.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0671 -81.5629 -81.7166 -7.2456 0.0117 0.0001

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