GENERAL INFO

Title: 000256913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4
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: -872.578402019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -3.4426 0.4345 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1405 -106.2536 -106.5841 -3.2032 6.8267 1.5966

JOB |

Energies

Energy Value Units
SCF Done: -872.578364753 Eh
Zero-point correction 0.202031 Eh
Thermal correction to Energy 0.218564 Eh
Thermal correction to Enthalpy 0.219508 Eh
Thermal correction to Gibbs Free Energy 0.156797 Eh
Sum of electronic and zero-point Energies -872.376334 Eh
Sum of electronic and thermal Energies -872.359801 Eh
Sum of electronic and thermal Enthalpies -872.358857 Eh
Sum of electronic and thermal Free Energies -872.421568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 -3.4420 -0.4785 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0955 -106.8908 -106.0885 -5.7341 5.5598 0.6243

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