GENERAL INFO

Title: 000266176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -947.639085955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8629 3.2021 0.2623 5.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1566 -116.3155 -110.9405 6.2762 -2.3660 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -947.639075170 Eh
Zero-point correction 0.205561 Eh
Thermal correction to Energy 0.222887 Eh
Thermal correction to Enthalpy 0.223831 Eh
Thermal correction to Gibbs Free Energy 0.158996 Eh
Sum of electronic and zero-point Energies -947.433514 Eh
Sum of electronic and thermal Energies -947.416188 Eh
Sum of electronic and thermal Enthalpies -947.415244 Eh
Sum of electronic and thermal Free Energies -947.480079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9017 -3.1584 -0.2137 5.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0563 -115.8265 -110.9157 -6.1855 2.3864 0.0976

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