GENERAL INFO

Title: 000252209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.655240237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9627 0.2689 2.8478 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9065 -94.5662 -105.9738 -6.2824 4.9979 0.6185

JOB |

Energies

Energy Value Units
SCF Done: -798.655208475 Eh
Zero-point correction 0.221260 Eh
Thermal correction to Energy 0.236896 Eh
Thermal correction to Enthalpy 0.237840 Eh
Thermal correction to Gibbs Free Energy 0.176758 Eh
Sum of electronic and zero-point Energies -798.433949 Eh
Sum of electronic and thermal Energies -798.418312 Eh
Sum of electronic and thermal Enthalpies -798.417368 Eh
Sum of electronic and thermal Free Energies -798.478450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8773 0.7797 -2.8713 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7423 -94.6450 -106.4318 5.5749 4.9098 1.2218

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