GENERAL INFO

Title: 000233399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.517981389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 5.2097 0.1073 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0631 -83.7495 -98.6306 -0.3562 1.5147 0.4288

JOB |

Energies

Energy Value Units
SCF Done: -797.517976729 Eh
Zero-point correction 0.210213 Eh
Thermal correction to Energy 0.226816 Eh
Thermal correction to Enthalpy 0.227760 Eh
Thermal correction to Gibbs Free Energy 0.165834 Eh
Sum of electronic and zero-point Energies -797.307764 Eh
Sum of electronic and thermal Energies -797.291161 Eh
Sum of electronic and thermal Enthalpies -797.290217 Eh
Sum of electronic and thermal Free Energies -797.352143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 5.2105 -0.0755 5.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9949 -83.9188 -98.7057 -0.0265 1.8116 -0.3836

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