GENERAL INFO

Title: 000048542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30238
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: -684.509326152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 0.0638 -0.5157 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0944 -85.5666 -87.1227 -2.6580 2.1338 -5.7375

JOB |

Energies

Energy Value Units
SCF Done: -684.509346286 Eh
Zero-point correction 0.204072 Eh
Thermal correction to Energy 0.218126 Eh
Thermal correction to Enthalpy 0.219071 Eh
Thermal correction to Gibbs Free Energy 0.162769 Eh
Sum of electronic and zero-point Energies -684.305274 Eh
Sum of electronic and thermal Energies -684.291220 Eh
Sum of electronic and thermal Enthalpies -684.290276 Eh
Sum of electronic and thermal Free Energies -684.346577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2136 -0.0214 -0.4314 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4794 -85.2868 -88.0361 -3.3281 -2.3166 5.2893

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