GENERAL INFO

Title: 000258145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.803217903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5006 -1.5840 -0.6689 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5207 -103.1591 -107.0036 -0.8124 -0.5205 2.8505

JOB |

Energies

Energy Value Units
SCF Done: -873.803232155 Eh
Zero-point correction 0.225519 Eh
Thermal correction to Energy 0.242323 Eh
Thermal correction to Enthalpy 0.243267 Eh
Thermal correction to Gibbs Free Energy 0.179050 Eh
Sum of electronic and zero-point Energies -873.577713 Eh
Sum of electronic and thermal Energies -873.560909 Eh
Sum of electronic and thermal Enthalpies -873.559965 Eh
Sum of electronic and thermal Free Energies -873.624182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5194 -1.6514 -0.2453 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9016 -102.2835 -108.1006 -0.3745 -0.3945 1.6634

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