GENERAL INFO

Title: 000294836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3
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: -723.646423334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8730 -0.0598 -1.9417 8.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2159 -88.5897 -90.0873 -9.0633 -5.7503 -7.1939

JOB |

Energies

Energy Value Units
SCF Done: -723.646378216 Eh
Zero-point correction 0.231352 Eh
Thermal correction to Energy 0.246512 Eh
Thermal correction to Enthalpy 0.247457 Eh
Thermal correction to Gibbs Free Energy 0.188882 Eh
Sum of electronic and zero-point Energies -723.415026 Eh
Sum of electronic and thermal Energies -723.399866 Eh
Sum of electronic and thermal Enthalpies -723.398922 Eh
Sum of electronic and thermal Free Energies -723.457497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6825 1.8081 -1.8620 8.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9631 -82.6195 -94.0696 -1.2070 -8.6954 2.6751

Report data Creative Commons License
This HTML file Creative Commons License