GENERAL INFO

Title: 000224021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131339
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: -873.716576701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8877 2.1186 0.8181 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8518 -109.0867 -105.6370 -10.0157 -1.3791 -1.2254

JOB |

Energies

Energy Value Units
SCF Done: -873.716588566 Eh
Zero-point correction 0.223279 Eh
Thermal correction to Energy 0.240765 Eh
Thermal correction to Enthalpy 0.241709 Eh
Thermal correction to Gibbs Free Energy 0.174592 Eh
Sum of electronic and zero-point Energies -873.493310 Eh
Sum of electronic and thermal Energies -873.475823 Eh
Sum of electronic and thermal Enthalpies -873.474879 Eh
Sum of electronic and thermal Free Energies -873.541996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8317 -2.3162 -0.0279 2.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8551 -108.7748 -105.1652 8.6668 -0.0262 -0.0994

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