GENERAL INFO

Title: 000274181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.797347712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2099 -1.4063 1.1113 4.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4931 -97.5222 -100.4895 -3.4585 4.3061 -11.3003

JOB |

Energies

Energy Value Units
SCF Done: -835.797366157 Eh
Zero-point correction 0.221666 Eh
Thermal correction to Energy 0.237544 Eh
Thermal correction to Enthalpy 0.238488 Eh
Thermal correction to Gibbs Free Energy 0.175722 Eh
Sum of electronic and zero-point Energies -835.575700 Eh
Sum of electronic and thermal Energies -835.559822 Eh
Sum of electronic and thermal Enthalpies -835.558878 Eh
Sum of electronic and thermal Free Energies -835.621645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1718 1.6960 0.8093 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4136 -91.9841 -105.9708 -4.3847 -3.4081 8.9825

Report data Creative Commons License
This HTML file Creative Commons License