GENERAL INFO

Title: 000276882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
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: -947.680665051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2962 -4.1090 -1.2767 8.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4997 -100.7613 -113.1064 -0.5920 1.1973 3.0615

JOB |

Energies

Energy Value Units
SCF Done: -947.680685834 Eh
Zero-point correction 0.205043 Eh
Thermal correction to Energy 0.221693 Eh
Thermal correction to Enthalpy 0.222637 Eh
Thermal correction to Gibbs Free Energy 0.159038 Eh
Sum of electronic and zero-point Energies -947.475643 Eh
Sum of electronic and thermal Energies -947.458993 Eh
Sum of electronic and thermal Enthalpies -947.458049 Eh
Sum of electronic and thermal Free Energies -947.521647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0123 4.5028 -1.5169 8.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2784 -101.1592 -112.9926 0.7389 -0.9034 -3.2119

Report data Creative Commons License
This HTML file Creative Commons License