GENERAL INFO

Title: 000294467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.206922626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0075 -2.1453 1.2413 3.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0073 -89.9301 -92.9191 -0.9208 -6.7665 3.2666

JOB |

Energies

Energy Value Units
SCF Done: -721.206942052 Eh
Zero-point correction 0.183943 Eh
Thermal correction to Energy 0.198569 Eh
Thermal correction to Enthalpy 0.199513 Eh
Thermal correction to Gibbs Free Energy 0.141341 Eh
Sum of electronic and zero-point Energies -721.022999 Eh
Sum of electronic and thermal Energies -721.008373 Eh
Sum of electronic and thermal Enthalpies -721.007429 Eh
Sum of electronic and thermal Free Energies -721.065601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2710 1.0933 1.8151 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2980 -94.1994 -89.8283 -2.4172 5.4470 -3.3250

Report data Creative Commons License
This HTML file Creative Commons License