GENERAL INFO

Title: 000274839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169551
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: -873.607340307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4569 -0.0004 0.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4221 -105.2078 -98.9843 -0.0033 -23.7962 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -873.607330165 Eh
Zero-point correction 0.222544 Eh
Thermal correction to Energy 0.239759 Eh
Thermal correction to Enthalpy 0.240703 Eh
Thermal correction to Gibbs Free Energy 0.173780 Eh
Sum of electronic and zero-point Energies -873.384787 Eh
Sum of electronic and thermal Energies -873.367571 Eh
Sum of electronic and thermal Enthalpies -873.366627 Eh
Sum of electronic and thermal Free Energies -873.433550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0005 0.4570 0.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0837 -97.3230 -105.3970 -20.7731 -0.0011 -0.0055

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