GENERAL INFO

Title: 000270283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173231
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: -684.518748786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8667 -0.5497 0.4162 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5808 -93.4737 -80.6412 0.2688 -0.2534 0.5587

JOB |

Energies

Energy Value Units
SCF Done: -684.518755304 Eh
Zero-point correction 0.206102 Eh
Thermal correction to Energy 0.219505 Eh
Thermal correction to Enthalpy 0.220449 Eh
Thermal correction to Gibbs Free Energy 0.165559 Eh
Sum of electronic and zero-point Energies -684.312653 Eh
Sum of electronic and thermal Energies -684.299251 Eh
Sum of electronic and thermal Enthalpies -684.298306 Eh
Sum of electronic and thermal Free Energies -684.353196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8797 -0.4874 -0.3333 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2124 -93.4887 -80.6512 -0.0448 -0.0625 -0.3704

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