GENERAL INFO

Title: 000263773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167431
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: -684.529995159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 -0.9821 -1.8725 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0846 -82.3060 -84.3356 -1.7086 6.7844 -1.4842

JOB |

Energies

Energy Value Units
SCF Done: -684.529988243 Eh
Zero-point correction 0.203138 Eh
Thermal correction to Energy 0.217851 Eh
Thermal correction to Enthalpy 0.218795 Eh
Thermal correction to Gibbs Free Energy 0.161525 Eh
Sum of electronic and zero-point Energies -684.326850 Eh
Sum of electronic and thermal Energies -684.312137 Eh
Sum of electronic and thermal Enthalpies -684.311193 Eh
Sum of electronic and thermal Free Energies -684.368464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1445 0.9790 -1.8763 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9318 -82.9423 -84.1311 -0.2313 -7.0235 -0.2272

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