GENERAL INFO

Title: 000244108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147186
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: -797.602106881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8622 4.0128 0.8360 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3122 -105.3531 -87.1626 -2.9646 3.4725 -1.9408

JOB |

Energies

Energy Value Units
SCF Done: -797.602126660 Eh
Zero-point correction 0.212365 Eh
Thermal correction to Energy 0.228038 Eh
Thermal correction to Enthalpy 0.228983 Eh
Thermal correction to Gibbs Free Energy 0.167221 Eh
Sum of electronic and zero-point Energies -797.389762 Eh
Sum of electronic and thermal Energies -797.374088 Eh
Sum of electronic and thermal Enthalpies -797.373144 Eh
Sum of electronic and thermal Free Energies -797.434906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9076 2.9500 1.7631 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1719 -104.3807 -89.2165 2.5333 4.2129 -4.0599

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