GENERAL INFO

Title: 000256101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.359767751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9096 -3.5582 -0.0023 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7825 -93.3310 -96.5941 -2.7340 0.0011 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -759.359767971 Eh
Zero-point correction 0.191546 Eh
Thermal correction to Energy 0.206261 Eh
Thermal correction to Enthalpy 0.207205 Eh
Thermal correction to Gibbs Free Energy 0.147654 Eh
Sum of electronic and zero-point Energies -759.168222 Eh
Sum of electronic and thermal Energies -759.153507 Eh
Sum of electronic and thermal Enthalpies -759.152563 Eh
Sum of electronic and thermal Free Energies -759.212114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -3.5541 -0.0002 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1851 -93.3881 -96.5941 -3.2129 0.0009 0.0022

Report data Creative Commons License
This HTML file Creative Commons License