GENERAL INFO

Title: 000092743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 4
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: -759.527725999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1134 5.0717 -1.1850 6.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8820 -95.0209 -82.8785 9.0887 -1.7197 -1.7630

JOB |

Energies

Energy Value Units
SCF Done: -759.527704103 Eh
Zero-point correction 0.208357 Eh
Thermal correction to Energy 0.223014 Eh
Thermal correction to Enthalpy 0.223958 Eh
Thermal correction to Gibbs Free Energy 0.165457 Eh
Sum of electronic and zero-point Energies -759.319348 Eh
Sum of electronic and thermal Energies -759.304690 Eh
Sum of electronic and thermal Enthalpies -759.303746 Eh
Sum of electronic and thermal Free Energies -759.362247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0861 -4.0329 3.3303 6.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7643 -93.7151 -83.7863 -6.9050 5.4167 3.6249

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