GENERAL INFO

Title: 000294653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186073
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: -835.693911489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2126 -3.1410 -0.2254 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3843 -102.1967 -97.9838 -1.4064 0.1334 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -835.693891932 Eh
Zero-point correction 0.218017 Eh
Thermal correction to Energy 0.233755 Eh
Thermal correction to Enthalpy 0.234699 Eh
Thermal correction to Gibbs Free Energy 0.173927 Eh
Sum of electronic and zero-point Energies -835.475875 Eh
Sum of electronic and thermal Energies -835.460137 Eh
Sum of electronic and thermal Enthalpies -835.459193 Eh
Sum of electronic and thermal Free Energies -835.519965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0702 3.3307 -0.0021 5.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8371 -102.7466 -97.9991 2.5533 0.0419 0.0209

Report data Creative Commons License
This HTML file Creative Commons License